(4aR,8aS)-6-cyclohexyl-1-(cyclohexylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 693982
• 分子式: C21H36N2O
• 平均质量: 332.52334
• 单一同位素质量: 332.28276378
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C2CCCCC2)CCC1=O)CC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CC1CCCCC1)CCN(C2)C1CCCCC1
• InChI: InChI=1S/C21H36N2O/c24-21-12-11-18-16-22(19-9-5-2-6-10-19)14-13-20(18)23(21)15-17-7-3-1-4-8-17/h17-20H,1-16H2/t18-,20+/m1/s1
• InChIKey: YGHSAQBPEJMKNA-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-cyclohexyl-1-(cyclohexylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-cyclohexyl-1-(cyclohexylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-cyclohexyl-1-(cyclohexylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 摩尔折射率: 99.1097 cm^3
• 极化性: 39.234898 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.15421472
• LogD (pH = 7.4): 0.9067096
• Log P: 3.6289885

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 4.56
• LOG S: -2.88