(3S,4S)-4-[(2-hydroxyethyl)(methyl)amino]-1-(2-phenylbenzoyl)pyrrolidin-3-ol

• ChemBase编号: 852456
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)c2c(c3ccccc3)cccc2)C[C@@H]([C@H](C1)O)N(CCO)C
• Canonical SMILES: OCCN([C@H]1CN(C[C@@H]1O)C(=O)c1ccccc1c1ccccc1)C
• InChI: InChI=1S/C20H24N2O3/c1-21(11-12-23)18-13-22(14-19(18)24)20(25)17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-10,18-19,23-24H,11-14H2,1H3/t18-,19-/m0/s1
• InChIKey: ACBFOZJSIKQQOM-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[(2-hydroxyethyl)(methyl)amino]-1-(2-phenylbenzoyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[(2-hydroxyethyl)(methyl)amino]-1-(2-phenylbenzoyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2-biphenylylcarbonyl)-4-[(2-hydroxyethyl)(methyl)amino]-3-pyrrolidinol

理论计算性质

JChem

• LogD (pH = 5.5): -0.9865523
• LogD (pH = 7.4): 0.78020155
• Log P: 1.5049133
• 摩尔折射率: 98.0411 cm^3
• 极化性: 39.045177 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.149647
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 0.06
• LOG S: -3.04
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2