N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methoxypyridine-4-carboxamide

• ChemBase编号: 776485
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(ncc2)OC)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C19H28N4O4/c1-3-20-19(25)16-11-14(12-23(16)15-5-8-27-9-6-15)22-18(24)13-4-7-21-17(10-13)26-2/h4,7,10,14-16H,3,5-6,8-9,11-12H2,1-2H3,(H,20,25)(H,22,24)/t14-,16-/m0/s1
• InChIKey: BACKTRZXQPBGOC-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.858399
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2619908
• LogD (pH = 7.4): -0.656123
• Log P: -0.3418105
• 摩尔折射率: 101.0115 cm^3
• 极化性: 38.902927 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.69
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6