(3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 457166
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: [C@@]12([C@H](CN(c3nc(ncc3)N)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)c1ccnc(n1)N)C(=O)O
• InChI: InChI=1S/C12H17N5O2/c1-16-4-8-5-17(7-12(8,6-16)10(18)19)9-2-3-14-11(13)15-9/h2-3,8H,4-7H2,1H3,(H,18,19)(H2,13,14,15)/t8-,12-/m0/s1
• InChIKey: ZLKNSIAVHOQXPZ-UFBFGSQYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(2-aminopyrimidin-4-yl)-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9062407
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.1446548
• LogD (pH = 7.4): -3.0517223
• Log P: -2.9159613
• 摩尔折射率: 71.7804 cm^3
• 极化性: 26.19237 Å^3
• 极化表面积: 95.58 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: 2
• Log P: -0.28
• LOG S: -2.95
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2