(3aS,6aS)-2-methyl-5-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 419966
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S(=O)(=O)(c1n(ncc1)CCC)N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O
• Canonical SMILES: CCCn1nccc1S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C14H22N4O4S/c1-3-6-18-12(4-5-15-18)23(21,22)17-8-11-7-16(2)9-14(11,10-17)13(19)20/h4-5,11H,3,6-10H2,1-2H3,(H,19,20)/t11-,14-/m0/s1
• InChIKey: JKWSCUQHXXLEKM-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5900056
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0507314
• LogD (pH = 7.4): -3.0706024
• Log P: -3.0510058
• 摩尔折射率: 95.1082 cm^3
• 极化性: 33.307808 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -4.12
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4