methyl 4-{[(4aR,8aS)-1-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate

• ChemBase编号: 512461
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1(C(=O)Cc2[nH]c(nn2)c2ccccc2)[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)Cc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C27H31N5O3/c1-35-27(34)21-11-9-19(10-12-21)17-31-15-13-23-22(18-31)8-5-14-32(23)25(33)16-24-28-26(30-29-24)20-6-3-2-4-7-20/h2-4,6-7,9-12,22-23H,5,8,13-18H2,1H3,(H,28,29,30)/t22-,23+/m1/s1
• InChIKey: FHLVYGNPPRSLGY-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.426773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1905356
• LogD (pH = 7.4): 1.531439
• Log P: 2.4917984
• 摩尔折射率: 146.1058 cm^3
• 极化性: 52.074776 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.05
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6