(4aS,8aR)-6-[(2,3-difluorophenyl)methyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 696216
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: N1([C@H]2[C@H](CN(Cc3c(c(F)ccc3)F)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H26F2N2O2/c1-25-11-3-9-23-17-8-10-22(12-14(17)6-7-18(23)24)13-15-4-2-5-16(20)19(15)21/h2,4-5,14,17H,3,6-13H2,1H3/t14-,17+/m0/s1
• InChIKey: JFSRDNUJBMSUJP-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2,3-difluorophenyl)methyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2,3-difluorophenyl)methyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2,3-difluorobenzyl)-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3316322
• LogD (pH = 7.4): 1.3366466
• Log P: 1.738296
• 摩尔折射率: 93.3048 cm^3
• 极化性: 35.60075 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.09
• LOG S: -3.56
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6