(4aS,8aR)-6-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 515447
• 分子式: C19H25F4N3O
• 平均质量: 387.4149128
• 单一同位素质量: 387.19337532
• SMILES: N1([C@H]2[C@H](CN(Cc3c(C(F)(F)F)ccc(c3)F)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C19H25F4N3O/c1-24-7-9-26-17-6-8-25(11-13(17)2-5-18(26)27)12-14-10-15(20)3-4-16(14)19(21,22)23/h3-4,10,13,17,24H,2,5-9,11-12H2,1H3/t13-,17+/m0/s1
• InChIKey: QHYUXJPBIAUFIA-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[5-fluoro-2-(trifluoromethyl)benzyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.14869
• LogD (pH = 7.4): -0.4312591
• Log P: 2.0960548
• 摩尔折射率: 95.8776 cm^3
• 极化性: 36.000904 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.95
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6