(3aS,7aR)-5-methyl-2-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 837249
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1C[C@@]2([C@H](C1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1c(C)nc2n1cccn2)C(=O)O
• InChI: InChI=1S/C17H21N5O3/c1-11-13(22-6-3-5-18-16(22)19-11)14(23)21-8-12-4-7-20(2)9-17(12,10-21)15(24)25/h3,5-6,12H,4,7-10H2,1-2H3,(H,24,25)/t12-,17-/m0/s1
• InChIKey: GMJBVMLWRSGCET-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0576694
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9151688
• LogD (pH = 7.4): -3.9186428
• Log P: -3.9144018
• 摩尔折射率: 92.4998 cm^3
• 极化性: 34.244576 Å^3
• 极化表面积: 91.04 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: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.98
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 2