(3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 738821
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: [C@]12(CN(c3ncncc3CCC)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CCCc1cncnc1N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C16H24N4O2/c1-3-4-12-7-17-11-18-14(12)20-8-13-5-6-19(2)9-16(13,10-20)15(21)22/h7,11,13H,3-6,8-10H2,1-2H3,(H,21,22)/t13-,16-/m0/s1
• InChIKey: XMMKOYBTYRAKQD-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(5-propylpyrimidin-4-yl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-(5-propyl-4-pyrimidinyl)octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1903708
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0330176
• LogD (pH = 7.4): -0.9218564
• Log P: -0.9213605
• 摩尔折射率: 86.077 cm^3
• 极化性: 32.29333 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.75
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4