1-[(4aR,8aS)-1-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]ethan-1-one

• ChemBase编号: 422668
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)C)CC3)CCC2)c(n(nc1c1ccccc1)c1ccccc1)C
• Canonical SMILES: CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1c(nn(c1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H30N4O2/c1-19-25(27(33)30-16-9-12-22-18-29(20(2)32)17-15-24(22)30)26(21-10-5-3-6-11-21)28-31(19)23-13-7-4-8-14-23/h3-8,10-11,13-14,22,24H,9,12,15-18H2,1-2H3/t22-,24+/m1/s1
• InChIKey: HUTOFANWXDSOKY-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(5-methyl-1,3-diphenylpyrazole-4-carbonyl)-octahydro-1,6-naphthyridin-6-yl]ethanone
• 别名: (4aR*,8aS*)-6-acetyl-1-[(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2937264
• LogD (pH = 7.4): 3.2937531
• Log P: 3.2937536
• 摩尔折射率: 130.2135 cm^3
• 极化性: 51.148243 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -5.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3