N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-ethoxyacetyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 349351
• 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)N(CC)CC)C[C@@H](NC(=O)c2cnccc2)C1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccnc1
• InChI: InChI=1S/C19H28N4O4/c1-4-22(5-2)19(26)16-10-15(12-23(16)17(24)13-27-6-3)21-18(25)14-8-7-9-20-11-14/h7-9,11,15-16H,4-6,10,12-13H2,1-3H3,(H,21,25)/t15-,16+/m1/s1
• InChIKey: FUNVCIZEJLOAQG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-ethoxyacetyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-ethoxyacetyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: N-[(3R,5S)-5-[(diethylamino)carbonyl]-1-(ethoxyacetyl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.929817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75479937
• LogD (pH = 7.4): -0.7497826
• Log P: -0.74971807
• 摩尔折射率: 100.8778 cm^3
• 极化性: 38.643276 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.36
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 8