(2S,4R)-4-amino-N-methyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 571901
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2c(c(NCc3cnccc3)ccc2)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1C)NCc1cccnc1)N
• InChI: InChI=1S/C20H25N5O2/c1-13-16(20(27)25-12-15(21)9-18(25)19(26)22-2)6-3-7-17(13)24-11-14-5-4-8-23-10-14/h3-8,10,15,18,24H,9,11-12,21H2,1-2H3,(H,22,26)/t15-,18+/m1/s1
• InChIKey: JKEWMCPJQNICAX-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.46891
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9917686
• LogD (pH = 7.4): -1.7164863
• Log P: 0.022129554
• 摩尔折射率: 105.6857 cm^3
• 极化性: 39.657906 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: -1.52
• LOG S: -0.59
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5