(3S,4S)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 840336
• 分子式: C14H25NO4
• 平均质量: 271.3526
• 单一同位素质量: 271.17835829
• SMILES: N1(C(=O)C2(COC)CCC2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C14H25NO4/c1-10(2)19-12-8-15(7-11(12)16)13(17)14(9-18-3)5-4-6-14/h10-12,16H,4-9H2,1-3H3/t11-,12-/m0/s1
• InChIKey: IIBLAXRVHYZICI-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54411286
• LogD (pH = 7.4): 0.5441128
• Log P: 0.544113
• 摩尔折射率: 71.161 cm^3
• 极化性: 28.312378 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.41
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5