3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 843564
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C[C@H]3[C@@H](C2)NCC3)ccc1)NCCn1nccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCn1cccn1)N1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C18H23N5O3S/c24-18(22-12-15-5-7-19-17(15)13-22)14-3-1-4-16(11-14)27(25,26)21-8-10-23-9-2-6-20-23/h1-4,6,9,11,15,17,19,21H,5,7-8,10,12-13H2/t15-,17+/m0/s1
• InChIKey: UYRLNLMRJRGIBL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrole-5-carbonyl]-N-[2-(pyrazol-1-yl)ethyl]benzenesulfonamide
• 别名: 3-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-ylcarbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.787415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3123307
• LogD (pH = 7.4): -2.876474
• Log P: -0.90201604
• 摩尔折射率: 112.9526 cm^3
• 极化性: 39.68322 Å^3
• 极化表面积: 96.33 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: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.96
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5