ethyl (4aS,8aR)-6-(2-amino-9H-purin-6-yl)-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 754587
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1C[C@]2(C(=O)OCC)[C@@H](CC1)NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C16H23N7O2/c1-2-25-14(24)16-5-3-6-18-10(16)4-7-23(8-16)13-11-12(20-9-19-11)21-15(17)22-13/h9-10,18H,2-8H2,1H3,(H3,17,19,20,21,22)/t10-,16+/m1/s1
• InChIKey: BZQLXSRKSAAUTQ-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-(2-amino-9H-purin-6-yl)-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-(2-amino-9H-purin-6-yl)-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-(2-amino-9H-purin-6-yl)octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 9.749
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.5800483
• LogD (pH = 7.4): -1.2725471
• Log P: 0.028005676
• 摩尔折射率: 93.9939 cm^3
• 极化性: 35.601845 Å^3
• 极化表面积: 122.05 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: 6
• 质子供体: 3
• Log P: 1.82
• LOG S: -2.27
• 极化表面积: 122.05 Å^2
• 可自由旋转的化学键: 4