1-[(4aR,8aS)-1-(5-chloro-2-fluorobenzoyl)-decahydro-1,6-naphthyridin-6-yl]ethan-1-one

• ChemBase编号: 682659
• 分子式: C17H20ClFN2O2
• 平均质量: 338.8043032
• 单一同位素质量: 338.11973379
• SMILES: C(=O)(N1[C@@H]2[C@@H](CN(C(=O)C)CC2)CCC1)c1c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)C)F
• InChI: InChI=1S/C17H20ClFN2O2/c1-11(22)20-8-6-16-12(10-20)3-2-7-21(16)17(23)14-9-13(18)4-5-15(14)19/h4-5,9,12,16H,2-3,6-8,10H2,1H3/t12-,16+/m1/s1
• InChIKey: MVLHIMBBHVWOKA-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(5-chloro-2-fluorobenzoyl)-decahydro-1,6-naphthyridin-6-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(5-chloro-2-fluorobenzoyl)-octahydro-1,6-naphthyridin-6-yl]ethanone
• 别名: (4aR*,8aS*)-6-acetyl-1-(5-chloro-2-fluorobenzoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7220445
• LogD (pH = 7.4): 1.7220447
• Log P: 1.7220447
• 摩尔折射率: 86.9591 cm^3
• 极化性: 32.94249 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.08
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1