(3ar,6ar)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 499977
• 分子式: C12H19N5OS2
• 平均质量: 313.44216
• 单一同位素质量: 313.10310225
• SMILES: [C@]12(C(=O)NCCSc3sc(nn3)C)[C@@H](CNC2)CNC1
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C12H19N5OS2/c1-8-16-17-11(20-8)19-3-2-15-10(18)12-6-13-4-9(12)5-14-7-12/h9,13-14H,2-7H2,1H3,(H,15,18)/t9-,12-
• InChIKey: OKASEPRSVIKBEI-OTCDBFHCSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.801372
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -7.2141247
• LogD (pH = 7.4): -5.376486
• Log P: -1.1497124
• 摩尔折射率: 82.0835 cm^3
• 极化性: 31.516075 Å^3
• 极化表面积: 78.94 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: 3
• Log P: 0.42
• LOG S: -1.84
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 5