5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 394326
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C28H37N3O5/c1-20-15-31(16-21(2)36-20)27(34)24-18-30(13-14-35-3)17-23(25(24)32)26(33)29-19-28(11-7-8-12-28)22-9-5-4-6-10-22/h4-6,9-10,17-18,20-21H,7-8,11-16,19H2,1-3H3,(H,29,33)/t20-,21+
• InChIKey: ZBEDLKGBVRWXAC-OYRHEFFESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]pyridine-3-carboxamide
• 别名: 5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.337377
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6376212
• LogD (pH = 7.4): 2.637622
• Log P: 2.6376224
• 摩尔折射率: 137.9869 cm^3
• 极化性: 53.197235 Å^3
• 极化表面积: 88.18 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: 1.66
• LOG S: -6.06
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7