(2S,4S)-4-amino-N-methyl-1-{4-[(pyridin-4-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 859404
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2ccc(NCc3ccncc3)cc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1)NCc1ccncc1)N
• InChI: InChI=1S/C19H23N5O2/c1-21-18(25)17-10-15(20)12-24(17)19(26)14-2-4-16(5-3-14)23-11-13-6-8-22-9-7-13/h2-9,15,17,23H,10-12,20H2,1H3,(H,21,25)/t15-,17-/m0/s1
• InChIKey: JZLHBSSFOXMWDA-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{4-[(pyridin-4-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{4-[(pyridin-4-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-{4-[(pyridin-4-ylmethyl)amino]benzoyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.328591
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5415094
• LogD (pH = 7.4): -2.2305028
• Log P: -0.49129182
• 摩尔折射率: 100.6445 cm^3
• 极化性: 37.89295 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.89
• LOG S: -0.17
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5