(3aS,6aS)-2-(dimethylcarbamoyl)-5-(1H-imidazol-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 509893
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1ncc[nH]1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ncc[nH]1)C(=O)O)N(C)C
• InChI: InChI=1S/C14H21N5O3/c1-17(2)13(22)19-6-10-5-18(7-11-15-3-4-16-11)8-14(10,9-19)12(20)21/h3-4,10H,5-9H2,1-2H3,(H,15,16)(H,20,21)/t10-,14-/m0/s1
• InChIKey: GHGNFLYNEKIGGK-HZMBPMFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.147509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.905776
• LogD (pH = 7.4): -4.1111794
• Log P: -3.9095547
• 摩尔折射率: 79.2934 cm^3
• 极化性: 30.41492 Å^3
• 极化表面积: 92.77 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: -0.21
• LOG S: -2.57
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 3