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

• ChemBase编号: 742959
• 分子式: C11H19N7OS
• 平均质量: 297.37986
• 单一同位素质量: 297.13717926
• SMILES: c1(n(nnn1)C)SCCNC(=O)[C@@]12[C@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCCSc1nnnn1C
• InChI: InChI=1S/C11H19N7OS/c1-18-10(15-16-17-18)20-3-2-14-9(19)11-6-12-4-8(11)5-13-7-11/h8,12-13H,2-7H2,1H3,(H,14,19)/t8-,11-
• InChIKey: KOQZSDXJRSUORP-JLIMDTESSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.09936
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -7.732767
• LogD (pH = 7.4): -5.8951325
• Log P: -1.6683574
• 摩尔折射率: 89.7882 cm^3
• 极化性: 29.677298 Å^3
• 极化表面积: 96.76 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: 6
• 质子供体: 3
• Log P: -1.01
• LOG S: -1.82
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 5