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

• ChemBase编号: 414149
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)CCOc1c(CC)cccc1)O
• Canonical SMILES: CCc1ccccc1OCCN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C23H34N2O3/c1-2-18-6-3-4-9-21(18)28-15-14-24-12-10-23(27)11-13-25(17-20(23)16-24)22(26)19-7-5-8-19/h3-4,6,9,19-20,27H,2,5,7-8,10-17H2,1H3/t20-,23-/m1/s1
• InChIKey: ZXZYDQNNOGAMRF-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[2-(2-ethylphenoxy)ethyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[2-(2-ethylphenoxy)ethyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-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): -0.38549644
• LogD (pH = 7.4): 1.3817971
• Log P: 2.386202
• 摩尔折射率: 110.6753 cm^3
• 极化性: 43.402596 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: 2.92
• LOG S: -4.51
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6