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

• ChemBase编号: 332751
• 分子式: C19H26ClFN2O
• 平均质量: 352.8739432
• 单一同位素质量: 352.17176936
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(F)cccc3Cl)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C19H26ClFN2O/c1-13(2)10-23-18-8-9-22(11-14(18)6-7-19(23)24)12-15-16(20)4-3-5-17(15)21/h3-5,13-14,18H,6-12H2,1-2H3/t14-,18+/m1/s1
• InChIKey: IWJOANHQOOIYAX-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(2-chloro-6-fluorobenzyl)-1-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): 1.5008653
• LogD (pH = 7.4): 3.1113007
• Log P: 3.4309578
• 摩尔折射率: 95.7285 cm^3
• 极化性: 37.08188 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: 4.21
• LOG S: -2.47
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3