(4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 468712
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1([C@H]2[C@H](CN(c3nc(cnc3C)C)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)c1nc(C)cnc1C
• InChI: InChI=1S/C20H31N5O/c1-14-11-22-15(2)20(23-14)24-10-7-18-17(13-24)3-4-19(26)25(18)12-16-5-8-21-9-6-16/h11,16-18,21H,3-10,12-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: FVOYBDXYHSAQBJ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0890892
• LogD (pH = 7.4): -2.4208457
• Log P: 0.13276693
• 摩尔折射率: 103.0061 cm^3
• 极化性: 39.53746 Å^3
• 极化表面积: 61.36 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: 1.7
• LOG S: -3.26
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3