(2S,4S)-4-amino-N-methyl-1-(2-methyl-1,8-naphthyridine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 647239
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: N1(C(=O)c2c(nc3c(c2)cccn3)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: Cc1nc2ncccc2cc1C(=O)N1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C16H19N5O2/c1-9-12(6-10-4-3-5-19-14(10)20-9)16(23)21-8-11(17)7-13(21)15(22)18-2/h3-6,11,13H,7-8,17H2,1-2H3,(H,18,22)/t11-,13-/m0/s1
• InChIKey: QHPNTWPBYUWJQX-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-(2-methyl-1,8-naphthyridine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-(2-methyl-1,8-naphthyridine-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-methyl-1-[(2-methyl-1,8-naphthyridin-3-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.136549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.014158
• LogD (pH = 7.4): -2.8120916
• Log P: -1.0745137
• 摩尔折射率: 85.9237 cm^3
• 极化性: 33.040836 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.85
• LOG S: -1.22
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 2