(4aS,8aR)-6-(2-chloro-4-fluorobenzoyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 425684
• 分子式: C18H22ClFN2O2
• 平均质量: 352.8308832
• 单一同位素质量: 352.13538385
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C18H22ClFN2O2/c1-2-8-22-16-7-9-21(11-12(16)3-6-17(22)23)18(24)14-5-4-13(20)10-15(14)19/h4-5,10,12,16H,2-3,6-9,11H2,1H3/t12-,16+/m0/s1
• InChIKey: KIUSNEJXCUEWDE-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-chloro-4-fluorobenzoyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-chloro-4-fluorobenzoyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-chloro-4-fluorobenzoyl)-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.42258
• LogD (pH = 7.4): 2.4225805
• Log P: 2.4225805
• 摩尔折射率: 91.586 cm^3
• 极化性: 34.791374 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.89
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3