(3S,4S)-3-hydroxy-N-[4-(4-methylphenyl)phenyl]-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 568049
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)Nc2ccc(c3ccc(cc3)C)cc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C22H27N3O2/c1-16-4-6-17(7-5-16)18-8-10-19(11-9-18)23-22(27)25-14-20(21(26)15-25)24-12-2-3-13-24/h4-11,20-21,26H,2-3,12-15H2,1H3,(H,23,27)/t20-,21-/m0/s1
• InChIKey: YDKNUCLQGKTPSZ-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-N-[4-(4-methylphenyl)phenyl]-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-N-[4-(4-methylphenyl)phenyl]-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3'S*,4'S*)-4'-hydroxy-N-(4'-methylbiphenyl-4-yl)-1,3'-bipyrrolidine-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.306905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.33078238
• LogD (pH = 7.4): 2.0892143
• Log P: 3.1677587
• 摩尔折射率: 108.7923 cm^3
• 极化性: 42.65243 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.26
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3