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

• ChemBase编号: 823073
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2c(NCc3ncccc3)cccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1NCc1ccccn1)N
• InChI: InChI=1S/C19H23N5O2/c1-21-18(25)17-10-13(20)12-24(17)19(26)15-7-2-3-8-16(15)23-11-14-6-4-5-9-22-14/h2-9,13,17,23H,10-12,20H2,1H3,(H,21,25)/t13-,17+/m1/s1
• InChIKey: KFYMFWPHOQNVEE-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.224228
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7083106
• LogD (pH = 7.4): -1.4975104
• Log P: 0.24018006
• 摩尔折射率: 100.1223 cm^3
• 极化性: 37.895893 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: -1.21
• LOG S: -0.75
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5