(4aR,8aR)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-6-(3-methoxybenzoyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 497241
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CN(C(=O)c4cc(OC)ccc4)CC3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C23H28N4O3/c1-30-18-6-2-4-16(12-18)22(28)26-11-9-21-17(14-26)5-3-10-27(21)23(29)20-13-19(24-25-20)15-7-8-15/h2,4,6,12-13,15,17,21H,3,5,7-11,14H2,1H3,(H,24,25)/t17-,21-/m1/s1
• InChIKey: VYECFLCGWUBUDK-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-6-(3-methoxybenzoyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aR)-1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-6-(3-methoxybenzoyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aR*)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-6-(3-methoxybenzoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 9.683335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8070356
• LogD (pH = 7.4): 1.804951
• Log P: 1.8071527
• 摩尔折射率: 114.6272 cm^3
• 极化性: 42.934982 Å^3
• 极化表面积: 78.53 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: 1.91
• LOG S: -5.44
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3