(2S,4S)-4-amino-1-(2-methoxypyridine-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 865374
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(C(=O)c2c(nccc2)OC)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: COc1ncccc1C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C15H22N4O3/c1-9(2)18-13(20)12-7-10(16)8-19(12)15(21)11-5-4-6-17-14(11)22-3/h4-6,9-10,12H,7-8,16H2,1-3H3,(H,18,20)/t10-,12-/m0/s1
• InChIKey: MAJSLXTVFDMZDG-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-methoxypyridine-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-isopropyl-1-[(2-methoxypyridin-3-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.842071
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4180777
• LogD (pH = 7.4): -2.215952
• Log P: -0.47837383
• 摩尔折射率: 81.7822 cm^3
• 极化性: 31.565928 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.08
• LOG S: -1.82
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4