(4aR,8aR)-2-cyclobutanecarbonyl-7-[(4-methylnaphthalen-1-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 516024
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c2c(c(cc1)C)cccc2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(c2c1cccc2)C)O)C1CCC1
• InChI: InChI=1S/C25H32N2O2/c1-18-9-10-20(23-8-3-2-7-22(18)23)15-26-13-11-25(29)12-14-27(17-21(25)16-26)24(28)19-5-4-6-19/h2-3,7-10,19,21,29H,4-6,11-17H2,1H3/t21-,25-/m1/s1
• InChIKey: JFFRDDXFMPQFBU-PXDATVDWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26698008
• LogD (pH = 7.4): 1.2376893
• Log P: 3.0115337
• 摩尔折射率: 116.5849 cm^3
• 极化性: 46.57991 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.82
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3