(3S,4S)-1-(4-methoxybenzoyl)-4-{methyl[2-(oxan-4-yl)ethyl]amino}pyrrolidin-3-ol

• ChemBase编号: 573026
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@@H]([C@H](C1)O)N(CCC1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N(CCC1CCOCC1)C)O
• InChI: InChI=1S/C20H30N2O4/c1-21(10-7-15-8-11-26-12-9-15)18-13-22(14-19(18)23)20(24)16-3-5-17(25-2)6-4-16/h3-6,15,18-19,23H,7-14H2,1-2H3/t18-,19-/m0/s1
• InChIKey: IGTWCMCLWGIHAQ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-methoxybenzoyl)-4-{methyl[2-(oxan-4-yl)ethyl]amino}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-methoxybenzoyl)-4-{methyl[2-(oxan-4-yl)ethyl]amino}pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-methoxybenzoyl)-4-{methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9470946
• LogD (pH = 7.4): -0.29481217
• Log P: 1.1785204
• 摩尔折射率: 101.0473 cm^3
• 极化性: 39.166367 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.08
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5