3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 553382
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)N2C[C@H]3[C@@H](C2)NCC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cc[nH]n1)N1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C17H21N5O3S/c23-17(22-10-13-4-6-18-16(13)11-22)12-2-1-3-15(8-12)26(24,25)20-9-14-5-7-19-21-14/h1-3,5,7-8,13,16,18,20H,4,6,9-11H2,(H,19,21)/t13-,16+/m0/s1
• InChIKey: HHWOMKVOKKEBLV-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrole-5-carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide
• 别名: 3-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-ylcarbonyl]-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.77554
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4316206
• LogD (pH = 7.4): -2.993453
• Log P: -1.0248541
• 摩尔折射率: 97.738 cm^3
• 极化性: 37.848316 Å^3
• 极化表面积: 107.19 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: 5
• 质子供体: 3
• Log P: -0.83
• LOG S: -2.54
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4