(2S)-1-[(4-{[2-(hydroxymethyl)phenyl]carbamoyl}phenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 571419
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1([C@H](C(=O)N(C)C)CCC1)Cc1ccc(C(=O)Nc2c(CO)cccc2)cc1
• Canonical SMILES: OCc1ccccc1NC(=O)c1ccc(cc1)CN1CCC[C@H]1C(=O)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-24(2)22(28)20-8-5-13-25(20)14-16-9-11-17(12-10-16)21(27)23-19-7-4-3-6-18(19)15-26/h3-4,6-7,9-12,20,26H,5,8,13-15H2,1-2H3,(H,23,27)/t20-/m0/s1
• InChIKey: XHZIOVHCZZQJJS-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(4-{[2-(hydroxymethyl)phenyl]carbamoyl}phenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(4-{[2-(hydroxymethyl)phenyl]carbamoyl}phenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
• 别名: (2S)-1-[4-({[2-(hydroxymethyl)phenyl]amino}carbonyl)benzyl]-N,N-dimethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.766225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29882842
• LogD (pH = 7.4): 1.4312936
• Log P: 1.9753242
• 摩尔折射率: 111.9366 cm^3
• 极化性: 42.124584 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.8
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6