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

• ChemBase编号: 339630
• 分子式: C19H26F2N2O
• 平均质量: 336.4193464
• 单一同位素质量: 336.2013199
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)F)F)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N2O/c1-2-3-9-23-18-8-10-22(13-15(18)5-7-19(23)24)12-14-4-6-16(20)17(21)11-14/h4,6,11,15,18H,2-3,5,7-10,12-13H2,1H3/t15-,18+/m1/s1
• InChIKey: LYFLNSVTSFIZJM-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-butyl-6-[(3,4-difluorophenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-butyl-6-[(3,4-difluorophenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-butyl-6-(3,4-difluorobenzyl)octahydro-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): 0.8109074
• LogD (pH = 7.4): 2.5321062
• Log P: 3.0492108
• 摩尔折射率: 91.2695 cm^3
• 极化性: 34.8749 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.69
• LOG S: -2.6
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3