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

• ChemBase编号: 750821
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CN(C(=O)c4cc(OC)ccc4)CC3)CCC2)n(nc(c1)C)CC
• Canonical SMILES: COc1cccc(c1)C(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C23H30N4O3/c1-4-27-21(13-16(2)24-27)23(29)26-11-6-8-18-15-25(12-10-20(18)26)22(28)17-7-5-9-19(14-17)30-3/h5,7,9,13-14,18,20H,4,6,8,10-12,15H2,1-3H3/t18-,20-/m1/s1
• InChIKey: NCVUNMMFUIRNMS-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5077283
• LogD (pH = 7.4): 1.5078391
• Log P: 1.5078405
• 摩尔折射率: 127.1926 cm^3
• 极化性: 43.577957 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -4.52
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2