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

• ChemBase编号: 847131
• 分子式: C17H26N4O5S
• 平均质量: 398.47714
• 单一同位素质量: 398.16239095
• SMILES: [C@]12([C@@H](CN(C(=O)c3n(nc(c3)CCC)C)C1)CN(S(=O)(=O)CC)C2)C(=O)O
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)CC)C(=O)O
• InChI: InChI=1S/C17H26N4O5S/c1-4-6-13-7-14(19(3)18-13)15(22)20-8-12-9-21(27(25,26)5-2)11-17(12,10-20)16(23)24/h7,12H,4-6,8-11H2,1-3H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: JARICWZHGPVPMV-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5874205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.535017
• LogD (pH = 7.4): -3.9678085
• Log P: -0.7489583
• 摩尔折射率: 109.9443 cm^3
• 极化性: 38.30166 Å^3
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.38
• LOG S: -3.09
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 5