(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(9H-purin-6-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 667639
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c12c(N3C[C@H]4[C@H](N(C(=O)CC4)CCNC)CC3)ncnc1[nH]cn2
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H23N7O/c1-17-5-7-23-12-4-6-22(8-11(12)2-3-13(23)24)16-14-15(19-9-18-14)20-10-21-16/h9-12,17H,2-8H2,1H3,(H,18,19,20,21)/t11-,12+/m0/s1
• InChIKey: JGJIVEPIPMQYIM-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(9H-purin-6-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(9H-purin-6-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(9H-purin-6-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.023777
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7254617
• LogD (pH = 7.4): -2.5673764
• Log P: -0.89803904
• 摩尔折射率: 91.4143 cm^3
• 极化性: 34.888466 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.08
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4