(4aS,8aR)-6-[(2-chlorophenyl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 628680
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccccc1Cl
• InChI: InChI=1S/C19H27ClN2O2/c20-17-6-2-1-5-15(17)13-21-11-9-18-16(14-21)7-8-19(24)22(18)10-3-4-12-23/h1-2,5-6,16,18,23H,3-4,7-14H2/t16-,18+/m0/s1
• InChIKey: HFUUTYKNQSVQSJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2-chlorophenyl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-chlorophenyl)methyl]-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-chlorobenzyl)-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7082414
• LogD (pH = 7.4): 1.0658929
• Log P: 1.931173
• 摩尔折射率: 97.5702 cm^3
• 极化性: 38.031067 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.75
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6