N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-tert-butyl-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 769998
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: c1(n(nc(c1)C(C)(C)C)C)C(=O)N[C@@H]1CN2C(=O)[C@@H](NC(=O)[C@@H]2C1)CSCc1ccccc1
• Canonical SMILES: O=C1[C@H](CSCc2ccccc2)NC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C24H31N5O3S/c1-24(2,3)20-11-18(28(4)27-20)21(30)25-16-10-19-22(31)26-17(23(32)29(19)12-16)14-33-13-15-8-6-5-7-9-15/h5-9,11,16-17,19H,10,12-14H2,1-4H3,(H,25,30)(H,26,31)/t16-,17-,19-/m0/s1
• InChIKey: XYENMTKEJYQXCX-LNLFQRSKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-tert-butyl-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-5-tert-butyl-2-methylpyrazole-3-carboxamide
• 别名: N-{(3R,7S,8aS)-3-[(benzylthio)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-3-tert-butyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.746934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9530312
• LogD (pH = 7.4): 1.9529195
• Log P: 1.9530933
• 摩尔折射率: 139.4875 cm^3
• 极化性: 49.24147 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.03
• LOG S: -5.1
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7