(3aR,6aR)-2-(cyclobutylmethyl)-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 415497
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCn1nc(cc1C)C)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)CCn1nc(cc1C)C
• InChI: InChI=1S/C20H30N4O3/c1-14-8-15(2)24(21-14)7-6-18(25)23-11-17-10-22(9-16-4-3-5-16)12-20(17,13-23)19(26)27/h8,16-17H,3-7,9-13H2,1-2H3,(H,26,27)/t17-,20-/m1/s1
• InChIKey: PUUIFBNGOIECRU-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7705438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.167581
• LogD (pH = 7.4): -2.161848
• Log P: -2.1617117
• 摩尔折射率: 113.3148 cm^3
• 极化性: 39.376617 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 2.25
• LOG S: -3.85
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6