(2S,4R)-4-(2-methoxybenzamido)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 770033
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(c1c(OC)cccc1)N[C@@H]1C[C@H](NC1)C(=O)NCc1ncccc1
• Canonical SMILES: COc1ccccc1C(=O)N[C@H]1CN[C@@H](C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H22N4O3/c1-26-17-8-3-2-7-15(17)18(24)23-14-10-16(21-12-14)19(25)22-11-13-6-4-5-9-20-13/h2-9,14,16,21H,10-12H2,1H3,(H,22,25)(H,23,24)/t14-,16+/m1/s1
• InChIKey: YTHSMXXGCPMJBK-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2-methoxybenzamido)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2-methoxybenzamido)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-[(2-methoxybenzoyl)amino]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0874405
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.878301
• LogD (pH = 7.4): -1.375431
• Log P: 0.168635
• 摩尔折射率: 96.2696 cm^3
• 极化性: 37.44052 Å^3
• 极化表面积: 92.35 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: 3
• Log P: 0.28
• LOG S: -2.04
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6