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

• ChemBase编号: 723332
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: [C@]12(CN(c3nc(nc(c3)N)N(C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)c1cc(N)nc(n1)N(C)C)C(=O)O
• InChI: InChI=1S/C15H24N6O2/c1-19(2)14-17-11(16)6-12(18-14)21-7-10-4-5-20(3)8-15(10,9-21)13(22)23/h6,10H,4-5,7-9H2,1-3H3,(H,22,23)(H2,16,17,18)/t10-,15-/m0/s1
• InChIKey: SVMWYTZEPJWYDC-BONVTDFDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1694326
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.9285212
• LogD (pH = 7.4): -1.8447917
• Log P: -1.7998614
• 摩尔折射率: 91.2223 cm^3
• 极化性: 32.83806 Å^3
• 极化表面积: 98.82 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: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -4.84
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3