(4aS,8aR)-6-(oxan-4-yl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 854717
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: N1([C@H]2[C@H](CN(CC2)C2CCOCC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)C1CCOCC1
• InChI: InChI=1S/C19H33N3O2/c23-19-2-1-16-14-21(17-6-11-24-12-7-17)10-5-18(16)22(19)13-15-3-8-20-9-4-15/h15-18,20H,1-14H2/t16-,18+/m0/s1
• InChIKey: CVKBFWSUBNSFAQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(oxan-4-yl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(oxan-4-yl)-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(piperidin-4-ylmethyl)-6-(tetrahydro-2H-pyran-4-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.8798623
• LogD (pH = 7.4): -5.156587
• Log P: -0.2190202
• 摩尔折射率: 95.8004 cm^3
• 极化性: 37.76208 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.99
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3