2-[(2S,4R)-4-(benzyloxy)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]acetic acid; N-cyclohexylcyclohexanamine

• ChemBase编号: 157812
• 分子式: C30H48N2O5
• 平均质量: 516.71252
• 单一同位素质量: 516.35632265
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1CC(=O)O)OCc1ccccc1.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)C[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C18H25NO5.C12H23N/c1-18(2,3)24-17(22)19-11-15(9-14(19)10-16(20)21)23-12-13-7-5-4-6-8-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,14-15H,9-12H2,1-3H3,(H,20,21);11-13H,1-10H2/t14-,15+;/m0./s1
• InChIKey: GBYMJEWNEXHWOX-LDXVYITESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,4R)-4-(benzyloxy)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]acetic acid; N-cyclohexylcyclohexanamine
• IUPAC传统名: [(2S,4R)-4-(benzyloxy)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]acetic acid; dicha
• 别名: (2S,4R)-1-Boc-4-苄氧基-吡咯烷-2-乙酸 二环己基铵盐; Boc-O-苄基-L-β-高羟脯氨酸 二环己基铵盐; Boc-β-Homohyp(Bzl)-OH 二环己基铵盐; (2S,4R)-1-Boc-4-benzyloxy-pyrrolidine-2-acetic acid (dicyclohexylammonium) salt; Boc-O-benzyl-L-β-homohydroxyproline (dicyclohexylammonium) salt; Boc-β-Homohyp(Bzl)-OH (dicyclohexylammonium) salt

登记号

• MDL号: MFCD01862855
• PubChem SID: 24845549; 162251949
• PubChem CID: 16211052

理论计算性质

• Acid pKa: 4.3285837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2929388
• LogD (pH = 7.4): -0.45122194
• Log P: 2.4907773
• 摩尔折射率: 88.3654 cm^3
• 极化性: 34.834476 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥85% (HPLC)
• 级别: technical
• Empirical Formula (Hill Notation): C18H25NO5 · C12H23N