(3aR,6aR)-2-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-5-(3-methylbut-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 758510
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: [C@]12([C@@H](CN(C1)Cc1nc([nH]c1)CC1CCCC1)CN(C2)CC=C(C)C)C(=O)O
• Canonical SMILES: CC(=CCN1C[C@H]2[C@@](C1)(CN(C2)Cc1c[nH]c(n1)CC1CCCC1)C(=O)O)C
• InChI: InChI=1S/C22H34N4O2/c1-16(2)7-8-25-11-18-12-26(15-22(18,14-25)21(27)28)13-19-10-23-20(24-19)9-17-5-3-4-6-17/h7,10,17-18H,3-6,8-9,11-15H2,1-2H3,(H,23,24)(H,27,28)/t18-,22-/m1/s1
• InChIKey: PQEUWAMJJTZKKP-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-5-(3-methylbut-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-5-(3-methylbut-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-5-(3-methylbut-2-en-1-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6736097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.588623
• LogD (pH = 7.4): -0.37266552
• Log P: -0.2893886
• 摩尔折射率: 111.4381 cm^3
• 极化性: 43.1874 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -6.61
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7