1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(3,4-dichlorophenyl)ethan-1-one

• ChemBase编号: 345908
• 分子式: C16H20Cl2N2O2
• 平均质量: 343.2482
• 单一同位素质量: 342.09018325
• SMILES: N1(C(=O)Cc2cc(c(cc2)Cl)Cl)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CNCC2)O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H20Cl2N2O2/c17-13-2-1-11(7-14(13)18)8-15(21)20-6-4-16(22)3-5-19-9-12(16)10-20/h1-2,7,12,19,22H,3-6,8-10H2/t12-,16-/m0/s1
• InChIKey: HMSQNRZQQHNAQU-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(3,4-dichlorophenyl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-2-(3,4-dichlorophenyl)ethanone
• 别名: (4aS*,8aS*)-2-[(3,4-dichlorophenyl)acetyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389546
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9685669
• LogD (pH = 7.4): -0.9617221
• Log P: 1.2191788
• 摩尔折射率: 87.5175 cm^3
• 极化性: 34.446663 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.38
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2