(3aS,6aS)-2-(dimethylcarbamoyl)-5-[4-(ethylamino)pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 662847
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(c1nc(ccn1)NCC)C2)C(=O)O
• Canonical SMILES: CCNc1ccnc(n1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C16H24N6O3/c1-4-17-12-5-6-18-14(19-12)21-7-11-8-22(15(25)20(2)3)10-16(11,9-21)13(23)24/h5-6,11H,4,7-10H2,1-3H3,(H,23,24)(H,17,18,19)/t11-,16-/m0/s1
• InChIKey: HYXPSLPZQRCDQQ-ZBEGNZNMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[4-(ethylamino)pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[4-(ethylamino)pyrimidin-2-yl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[4-(ethylamino)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8330097
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.837235
• LogD (pH = 7.4): -2.3347106
• Log P: -1.8173208
• 摩尔折射率: 94.7637 cm^3
• 极化性: 34.419636 Å^3
• 极化表面积: 101.9 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: 2
• Log P: 2.22
• LOG S: -3.64
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 4