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

• ChemBase编号: 546726
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1n(ccn1)CCOC)C(=O)O
• Canonical SMILES: COCCn1ccnc1CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H30N4O3/c1-26-9-8-22-7-6-20-17(22)12-21-10-15-11-23(16-4-2-3-5-16)14-19(15,13-21)18(24)25/h6-7,15-16H,2-5,8-14H2,1H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: WVTKYNMBOIVJQN-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5156777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8884964
• LogD (pH = 7.4): -2.1075146
• Log P: -2.0745857
• 摩尔折射率: 98.9055 cm^3
• 极化性: 38.615948 Å^3
• 极化表面积: 70.83 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: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.34
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7