(2S)-2-{[(1r,4r)-4-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}propanoic acid

• ChemBase编号: 212347
• 分子式: C21H35N3O6
• 平均质量: 425.5191
• 单一同位素质量: 425.25258586
• SMILES: C(=O)(N1[C@H](C(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C(=O)O)C)CC2)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C21H35N3O6/c1-13(19(27)28)23-17(25)15-9-7-14(8-10-15)12-22-18(26)16-6-5-11-24(16)20(29)30-21(2,3)4/h13-16H,5-12H2,1-4H3,(H,22,26)(H,23,25)(H,27,28)/t13-,14-,15-,16-/m0/s1
• InChIKey: QAWUZTZYTDHJPF-VGWMRTNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(1r,4r)-4-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}propanoic acid
• IUPAC传统名: (2S)-2-{[(1r,4r)-4-({[(2S)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}propanoic acid

登记号

• PubChem SID: 164268257
• PubChem CID: 7094857

理论计算性质

• Acid pKa: 4.076011
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.033380765
• LogD (pH = 7.4): -1.7105812
• Log P: 1.4032938
• 摩尔折射率: 109.0606 cm^3
• 极化性: 42.895878 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds