methyl 4-{[(4aR,8aS)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate

• ChemBase编号: 680926
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(nn(c(c1)C)C)C(=O)N1[C@@H]2[C@@H](CN(CC2)Cc2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C23H30N4O3/c1-16-13-20(24-25(16)2)22(28)27-11-4-5-19-15-26(12-10-21(19)27)14-17-6-8-18(9-7-17)23(29)30-3/h6-9,13,19,21H,4-5,10-12,14-15H2,1-3H3/t19-,21+/m1/s1
• InChIKey: KZBZDYJBQYWWPS-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(4aR,8aS)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(4aR,8aS)-1-(1,5-dimethylpyrazole-3-carbonyl)-octahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• 别名: methyl 4-{[(4aR*,8aS*)-1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]octahydro-1,6-naphthyridin-6(2H)-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42233643
• LogD (pH = 7.4): 1.3205267
• Log P: 2.4896255
• 摩尔折射率: 127.9857 cm^3
• 极化性: 44.1641 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.62
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4