(2S,4R)-4-[2-(4-chlorophenyl)acetamido]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 436434
• 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)Cc2ccc(Cl)cc2)C1
• Canonical SMILES: O=C(Cc1ccc(cc1)Cl)N[C@H]1CN[C@@H](C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H21ClN4O2/c20-14-6-4-13(5-7-14)9-18(25)24-16-10-17(22-12-16)19(26)23-11-15-3-1-2-8-21-15/h1-8,16-17,22H,9-12H2,(H,23,26)(H,24,25)/t16-,17+/m1/s1
• InChIKey: ILBCWCGTOINKNP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(4-chlorophenyl)acetamido]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(4-chlorophenyl)acetamido]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-{[(4-chlorophenyl)acetyl]amino}-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.362419
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1366093
• LogD (pH = 7.4): -0.6340187
• Log P: 0.9105163
• 摩尔折射率: 98.6626 cm^3
• 极化性: 38.8439 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 0.86
• LOG S: -1.35
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6