(2S,4S)-4-(2-chlorobenzamido)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 840719
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: N1([C@H](C(=O)NCc2ncccc2)C[C@H](NC(=O)c2c(Cl)cccc2)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1ccccn1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-24-12-14(23-18(25)15-7-2-3-8-16(15)20)10-17(24)19(26)22-11-13-6-4-5-9-21-13/h2-9,14,17H,10-12H2,1H3,(H,22,26)(H,23,25)/t14-,17-/m0/s1
• InChIKey: ZNAILVHXSNEYRM-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(2-chlorobenzamido)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(2-chlorobenzamido)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(2-chlorobenzoyl)amino]-1-methyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -1.89
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.05

JChem

• 摩尔折射率: 99.9059 cm^3
• 极化性: 38.65152 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.682482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38796395
• LogD (pH = 7.4): 1.275392
• Log P: 1.3133988