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

• ChemBase编号: 778383
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C23H33N3O4/c1-15-11-26(12-16(2)30-15)23(29)20-14-25(18-9-10-18)13-19(21(20)27)22(28)24-17-7-5-3-4-6-8-17/h13-18H,3-12H2,1-2H3,(H,24,28)/t15-,16+
• InChIKey: VCBPEGFWHBFIMA-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.26617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2124808
• LogD (pH = 7.4): 2.212482
• Log P: 2.212482
• 摩尔折射率: 114.1327 cm^3
• 极化性: 44.037777 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -5.54
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4