(4aS,8aR)-6-[(2-chloro-6-methylphenyl)methyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 455083
• 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)cccc3C)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c(C)cccc1Cl
• InChI: InChI=1S/C19H27ClN2O2/c1-14-4-2-5-17(20)16(14)13-21-10-8-18-15(12-21)6-7-19(24)22(18)9-3-11-23/h2,4-5,15,18,23H,3,6-13H2,1H3/t15-,18+/m0/s1
• InChIKey: PPROUYSYHNKGEM-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.92386687
• LogD (pH = 7.4): 0.8321042
• Log P: 1.9272317
• 摩尔折射率: 97.9668 cm^3
• 极化性: 37.95491 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.88
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5