(4aS,8aR)-6-(4-amino-5-methylpyrimidin-2-yl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 779406
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CC3CCNCC3)CC2)ncc(c1N)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)c1ncc(c(n1)N)C
• InChI: InChI=1S/C19H30N6O/c1-13-10-22-19(23-18(13)20)24-9-6-16-15(12-24)2-3-17(26)25(16)11-14-4-7-21-8-5-14/h10,14-16,21H,2-9,11-12H2,1H3,(H2,20,22,23)/t15-,16+/m0/s1
• InChIKey: XIEJJOMMFBNKSG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4-amino-5-methylpyrimidin-2-yl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(4-amino-5-methylpyrimidin-2-yl)-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(4-amino-5-methylpyrimidin-2-yl)-1-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6450384
• LogD (pH = 7.4): -1.9317111
• Log P: 0.7451425
• 摩尔折射率: 104.4888 cm^3
• 极化性: 38.917553 Å^3
• 极化表面积: 87.38 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: 2
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3