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

• ChemBase编号: 425501
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CN(C(=O)c4cc(OC)ccc4)CC3)CCC2)n(nc(c1)C)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C22H28N4O3/c1-15-12-20(24(2)23-15)22(28)26-10-5-7-17-14-25(11-9-19(17)26)21(27)16-6-4-8-18(13-16)29-3/h4,6,8,12-13,17,19H,5,7,9-11,14H2,1-3H3/t17-,19-/m1/s1
• InChIKey: IRTSCUVVDYHLCW-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-6-(3-methoxybenzoyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aR)-1-(2,5-dimethylpyrazole-3-carbonyl)-6-(3-methoxybenzoyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aR*)-1-[(1,3-dimethyl-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): 1.1509126
• LogD (pH = 7.4): 1.151031
• Log P: 1.1510326
• 摩尔折射率: 122.444 cm^3
• 极化性: 41.741493 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -4.25
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2