[(3aS,6aS)-2-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase编号: 354859
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(N2C[C@]3([C@@H](C2)CCC3)CO)nc(nc(c1C)CC)N
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)c1nc(N)nc(c1C)CC
• InChI: InChI=1S/C15H24N4O/c1-3-12-10(2)13(18-14(16)17-12)19-7-11-5-4-6-15(11,8-19)9-20/h11,20H,3-9H2,1-2H3,(H2,16,17,18)/t11-,15+/m1/s1
• InChIKey: KKNLRNOOJCQCRP-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: [(3aS,6aS)-2-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC传统名: [(3aS,6aS)-2-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• 别名: [(3aS*,6aS*)-2-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44139442
• LogD (pH = 7.4): 1.7481202
• Log P: 2.1612399
• 摩尔折射率: 81.8262 cm^3
• 极化性: 30.082369 Å^3
• 极化表面积: 75.27 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: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.24
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3