(4aR,8aR)-2-cyclobutanecarbonyl-7-[2-(2-methoxy-4-methylphenoxy)ethyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 669702
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)CCOc1c(cc(cc1)C)OC)O
• Canonical SMILES: COc1cc(C)ccc1OCCN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C23H34N2O4/c1-17-6-7-20(21(14-17)28-2)29-13-12-24-10-8-23(27)9-11-25(16-19(23)15-24)22(26)18-4-3-5-18/h6-7,14,18-19,27H,3-5,8-13,15-16H2,1-2H3/t19-,23-/m1/s1
• InChIKey: KBKLNLHVPCYKOL-AUSIDOKSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[2-(2-methoxy-4-methylphenoxy)ethyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[2-(2-methoxy-4-methylphenoxy)ethyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[2-(2-methoxy-4-methylphenoxy)ethyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8044895
• LogD (pH = 7.4): 0.9687853
• Log P: 1.7839621
• 摩尔折射率: 112.5375 cm^3
• 极化性: 44.08473 Å^3
• 极化表面积: 62.24 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: 2.21
• LOG S: -4.02
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6