(4aS,8aR)-6-[2-(3-chloro-4-fluorophenyl)acetyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 587116
• 分子式: C20H26ClFN2O3
• 平均质量: 396.8834432
• 单一同位素质量: 396.1615986
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cc(c(cc3)F)Cl)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C20H26ClFN2O3/c1-27-10-2-8-24-18-7-9-23(13-15(18)4-6-19(24)25)20(26)12-14-3-5-17(22)16(21)11-14/h3,5,11,15,18H,2,4,6-10,12-13H2,1H3/t15-,18+/m0/s1
• InChIKey: DTNFPNWNBAXSHN-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5363992
• LogD (pH = 7.4): 1.5363997
• Log P: 1.5363997
• 摩尔折射率: 102.2737 cm^3
• 极化性: 39.394806 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.52
• LOG S: -4.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6