(4aS,8aR)-6-[(3-chlorophenyl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 490288
• 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(CC2)Cc2cc(Cl)ccc2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H27ClN2O2/c20-17-5-3-4-15(12-17)13-21-10-8-18-16(14-21)6-7-19(24)22(18)9-1-2-11-23/h3-5,12,16,18,23H,1-2,6-11,13-14H2/t16-,18+/m0/s1
• InChIKey: VXFBWHKMPDTTMJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-chlorophenyl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-chlorophenyl)methyl]-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-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): -0.7301863
• LogD (pH = 7.4): 1.043747
• Log P: 1.931173
• 摩尔折射率: 97.5702 cm^3
• 极化性: 38.02712 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