(4aS,8aR)-6-{[3-(difluoromethoxy)phenyl]methyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 514653
• 分子式: C19H27F2N3O2
• 平均质量: 367.4333864
• 单一同位素质量: 367.20713356
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(OC(F)F)ccc2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C19H27F2N3O2/c1-22-8-10-24-17-7-9-23(13-15(17)5-6-18(24)25)12-14-3-2-4-16(11-14)26-19(20)21/h2-4,11,15,17,19,22H,5-10,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: DOPAVQOIOYMBGW-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.325557
• LogD (pH = 7.4): -1.5548524
• Log P: 1.8445915
• 摩尔折射率: 96.1596 cm^3
• 极化性: 37.182114 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.25
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7