(4aS,8aR)-6-(2-amino-9H-purin-6-yl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 563463
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C17H25N7O2/c1-26-8-2-6-24-12-5-7-23(9-11(12)3-4-13(24)25)16-14-15(20-10-19-14)21-17(18)22-16/h10-12H,2-9H2,1H3,(H3,18,19,20,21,22)/t11-,12+/m0/s1
• InChIKey: AFJOTUCLLIJXNE-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.705699
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.20626317
• LogD (pH = 7.4): -0.20786917
• Log P: -0.20593332
• 摩尔折射率: 99.2452 cm^3
• 极化性: 37.058033 Å^3
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.65
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 5