(4aR,8aR)-2-cyclopentanecarbonyl-7-[2-(2-ethylphenoxy)ethyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 697406
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)CCOc1c(CC)cccc1)O
• Canonical SMILES: CCc1ccccc1OCCN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C24H36N2O3/c1-2-19-7-5-6-10-22(19)29-16-15-25-13-11-24(28)12-14-26(18-21(24)17-25)23(27)20-8-3-4-9-20/h5-7,10,20-21,28H,2-4,8-9,11-18H2,1H3/t21-,24-/m1/s1
• InChIKey: IRYXXAUURUUMOY-ZJSXRUAMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.059071705
• LogD (pH = 7.4): 1.8263658
• Log P: 2.8307707
• 摩尔折射率: 115.2763 cm^3
• 极化性: 45.244476 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.09
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6