methyl 4-{[(4aR,8aS)-1-(4-acetamidobenzoyl)-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate

• ChemBase编号: 673974
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)c2ccc(NC(=O)C)cc2)[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)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C26H31N3O4/c1-18(30)27-23-11-9-20(10-12-23)25(31)29-14-3-4-22-17-28(15-13-24(22)29)16-19-5-7-21(8-6-19)26(32)33-2/h5-12,22,24H,3-4,13-17H2,1-2H3,(H,27,30)/t22-,24+/m1/s1
• InChIKey: CVHFZXZHLNBJAZ-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(4aR,8aS)-1-(4-acetamidobenzoyl)-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(4aR,8aS)-1-(4-acetamidobenzoyl)-octahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• 别名: methyl 4-{[(4aR*,8aS*)-1-[4-(acetylamino)benzoyl]octahydro-1,6-naphthyridin-6(2H)-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.755915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24396466
• LogD (pH = 7.4): 1.48595
• Log P: 2.7140641
• 摩尔折射率: 129.1676 cm^3
• 极化性: 48.694706 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.58
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5