[(4aS,8aR)-6-{7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 738491
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n12c(c(C(=O)N3C[C@@]4([C@@H](CC3)NCCC4)CO)cnc1cc(n2)C)N
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cnc2n(c1N)nc(c2)C
• InChI: InChI=1S/C17H24N6O2/c1-11-7-14-20-8-12(15(18)23(14)21-11)16(25)22-6-3-13-17(9-22,10-24)4-2-5-19-13/h7-8,13,19,24H,2-6,9-10,18H2,1H3/t13-,17-/m1/s1
• InChIKey: KFUYOTBHHYXEOD-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-{7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-{7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.02317
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.9039078
• LogD (pH = 7.4): -3.0072138
• Log P: -0.70160174
• 摩尔折射率: 104.7504 cm^3
• 极化性: 35.42907 Å^3
• 极化表面积: 108.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.03
• LOG S: -3.05
• 极化表面积: 108.78 Å^2
• 可自由旋转的化学键: 2