(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 577096
• 分子式: C19H27FN2O
• 平均质量: 318.4288832
• 单一同位素质量: 318.21074171
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CC(C)C)CCC1=O)Cc1ccc(F)cc1
• Canonical SMILES: CC(CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN2O/c1-14(2)11-21-10-9-18-16(13-21)5-8-19(23)22(18)12-15-3-6-17(20)7-4-15/h3-4,6-7,14,16,18H,5,8-13H2,1-2H3/t16-,18+/m1/s1
• InChIKey: FHGPGSLMSUIISK-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(4-fluorobenzyl)-6-isobutyloctahydro-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): -0.62175864
• LogD (pH = 7.4): 0.3755121
• Log P: 2.8269129
• 摩尔折射率: 90.9237 cm^3
• 极化性: 35.19172 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.31
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3