1-[(3aS,6aS)-1-(piperidine-1-carbonyl)-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 634029
• 分子式: C16H25N7O2S
• 平均质量: 379.4804
• 单一同位素质量: 379.17904408
• SMILES: N1(C(=O)N2CCCCC2)[C@@H]2CN(C(=O)CSc3nc(n[nH]3)N)C[C@@H]2CC1
• Canonical SMILES: Nc1n[nH]c(n1)SCC(=O)N1C[C@H]2[C@@H](C1)N(CC2)C(=O)N1CCCCC1
• InChI: InChI=1S/C16H25N7O2S/c17-14-18-15(20-19-14)26-10-13(24)22-8-11-4-7-23(12(11)9-22)16(25)21-5-2-1-3-6-21/h11-12H,1-10H2,(H3,17,18,19,20)/t11-,12+/m0/s1
• InChIKey: CTOCXJAMVIUXCX-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-(piperidine-1-carbonyl)-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-(piperidine-1-carbonyl)-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 5-({2-oxo-2-[(3aS,6aS)-1-(piperidin-1-ylcarbonyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]ethyl}thio)-1H-1,2,4-triazol-3-amine

理论计算性质

JChem

• Acid pKa: 11.448835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27603123
• LogD (pH = 7.4): -0.2760378
• Log P: -0.27599955
• 摩尔折射率: 101.7997 cm^3
• 极化性: 37.709038 Å^3
• 极化表面积: 111.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.45
• 极化表面积: 111.45 Å^2
• 可自由旋转的化学键: 3