(3aR,6aS)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 490881
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: N1(C(=O)Nc2ccc(SCCc3ncccc3)cc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)Nc1ccc(cc1)SCCc1ccccn1
• InChI: InChI=1S/C20H24N4OS/c25-20(24-13-15-11-21-12-16(15)14-24)23-18-4-6-19(7-5-18)26-10-8-17-3-1-2-9-22-17/h1-7,9,15-16,21H,8,10-14H2,(H,23,25)/t15-,16+
• InChIKey: XVCZJAMQOWPFNH-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-N-{4-[(2-pyridin-2-ylethyl)thio]phenyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.453159
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.646341
• LogD (pH = 7.4): -1.269279
• Log P: 1.8642622
• 摩尔折射率: 107.1469 cm^3
• 极化性: 40.96468 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.83
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5