(3aS,7aR)-2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 667385
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: [C@]12(CN(c3c4c(ncn3)CCC4)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)c1ncnc2c1CCC2)C(=O)O
• InChI: InChI=1S/C16H22N4O2/c1-19-6-5-11-7-20(9-16(11,8-19)15(21)22)14-12-3-2-4-13(12)17-10-18-14/h10-11H,2-9H2,1H3,(H,21,22)/t11-,16-/m0/s1
• InChIKey: NONQXFUZCHEMMK-ZBEGNZNMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1018198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7167208
• LogD (pH = 7.4): -1.4461526
• Log P: -1.4505556
• 摩尔折射率: 84.2912 cm^3
• 极化性: 31.49684 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.08
• LOG S: -4.4
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2