1-[(4aR,8aR)-7-(2-chloro-5-fluorobenzoyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 856876
• 分子式: C18H22ClFN2O4
• 平均质量: 384.8296832
• 单一同位素质量: 384.12521309
• SMILES: C(=O)(c1c(ccc(c1)F)Cl)N1C[C@H]2[C@@](CC1)(CCN(C2)C(=O)COC)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cc(F)ccc1Cl)O
• InChI: InChI=1S/C18H22ClFN2O4/c1-26-11-16(23)21-6-4-18(25)5-7-22(10-12(18)9-21)17(24)14-8-13(20)2-3-15(14)19/h2-3,8,12,25H,4-7,9-11H2,1H3/t12-,18-/m0/s1
• InChIKey: HUASYCGUKZUNON-SGTLLEGYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-(2-chloro-5-fluorobenzoyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-(2-chloro-5-fluorobenzoyl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(2-chloro-5-fluorobenzoyl)-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2134913
• LogD (pH = 7.4): 0.21349134
• Log P: 0.21349138
• 摩尔折射率: 94.897 cm^3
• 极化性: 36.20349 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.72
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3