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

• ChemBase编号: 725509
• 分子式: C21H29FN2O
• 平均质量: 344.4661632
• 单一同位素质量: 344.22639178
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C2CCCCC2)CCC1=O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C1CCCCC1
• InChI: InChI=1S/C21H29FN2O/c22-18-9-6-16(7-10-18)14-24-20-12-13-23(19-4-2-1-3-5-19)15-17(20)8-11-21(24)25/h6-7,9-10,17,19-20H,1-5,8,11-15H2/t17-,20+/m1/s1
• InChIKey: SULYTKRLGMFEDA-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-cyclohexyl-1-[(4-fluorophenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-cyclohexyl-1-[(4-fluorophenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-cyclohexyl-1-(4-fluorobenzyl)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): -0.09408101
• LogD (pH = 7.4): 0.64266473
• Log P: 3.3818803
• 摩尔折射率: 98.1937 cm^3
• 极化性: 38.14611 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.04
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3