(3aS,6aS)-2-cyclopropanecarbonyl-5-(trimethyl-1H-pyrazole-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 843301
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(nn(c3C)C)C)C1)CN(C2)C(=O)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1c(C)nn(c1C)C)C(=O)O)C1CC1
• InChI: InChI=1S/C18H24N4O4/c1-10-14(11(2)20(3)19-10)16(24)22-7-13-6-21(15(23)12-4-5-12)8-18(13,9-22)17(25)26/h12-13H,4-9H2,1-3H3,(H,25,26)/t13-,18-/m0/s1
• InChIKey: SJQYJRKSDZANOT-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopropanecarbonyl-5-(trimethyl-1H-pyrazole-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopropanecarbonyl-5-(trimethylpyrazole-4-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylcarbonyl)-5-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9786916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2618456
• LogD (pH = 7.4): -3.8918457
• Log P: -0.8903343
• 摩尔折射率: 104.9144 cm^3
• 极化性: 35.184376 Å^3
• 极化表面积: 95.74 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: 1
• Log P: -0.63
• LOG S: -2.6
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3