(3aS,6aS)-3a-(hydroxymethyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]-octahydrocyclopenta[c]pyrrole-2-carboxamide

• ChemBase编号: 624464
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)Nc2cc(c3nc(ncc3)C)ccc2)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)Nc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C20H24N4O2/c1-14-21-9-7-18(22-14)15-4-2-6-17(10-15)23-19(26)24-11-16-5-3-8-20(16,12-24)13-25/h2,4,6-7,9-10,16,25H,3,5,8,11-13H2,1H3,(H,23,26)/t16-,20+/m1/s1
• InChIKey: BDJZIRPTSNFKLZ-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-3a-(hydroxymethyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]-octahydrocyclopenta[c]pyrrole-2-carboxamide
• IUPAC传统名: (3aS,6aS)-3a-(hydroxymethyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]-hexahydrocyclopenta[c]pyrrole-2-carboxamide
• 别名: (3aS*,6aS*)-3a-(hydroxymethyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.188841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3881445
• LogD (pH = 7.4): 2.3897576
• Log P: 2.3897789
• 摩尔折射率: 100.8998 cm^3
• 极化性: 39.31893 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.4
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3