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

• ChemBase编号: 687182
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCC1CC1)CN(C2)Cc1c(nc[nH]1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1[nH]cnc1C)C(=O)O)CCC1CC1
• InChI: InChI=1S/C18H26N4O3/c1-12-15(20-11-19-12)8-21-6-14-7-22(10-18(14,9-21)17(24)25)16(23)5-4-13-2-3-13/h11,13-14H,2-10H2,1H3,(H,19,20)(H,24,25)/t14-,18-/m1/s1
• InChIKey: PQVOHMOECLQDQK-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3490157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.215537
• LogD (pH = 7.4): -2.9300902
• Log P: -2.9257133
• 摩尔折射率: 92.5406 cm^3
• 极化性: 35.793026 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.24
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6