N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methoxypyridine-4-carboxamide

• ChemBase编号: 682084
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc(ncc2)OC)C1)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)NC(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C18H24N6O3/c1-3-19-18(26)14-9-13(10-24(14)11-15-20-6-7-21-15)23-17(25)12-4-5-22-16(8-12)27-2/h4-8,13-14H,3,9-11H2,1-2H3,(H,19,26)(H,20,21)(H,23,25)/t13-,14+/m1/s1
• InChIKey: DALANHBKCIWGTD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methoxypyridine-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methoxypyridine-4-carboxamide
• 别名: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyisonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.592542
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2789965
• LogD (pH = 7.4): -0.6500875
• Log P: -0.62382704
• 摩尔折射率: 99.4304 cm^3
• 极化性: 37.984825 Å^3
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.96
• LOG S: -2.4
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 7