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

• ChemBase编号: 853507
• 分子式: C28H31N5O3S
• 平均质量: 517.64244
• 单一同位素质量: 517.21476088
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(n(nc1)c1ccccc1)CCC)C2)CSCc1ccccc1
• Canonical SMILES: CCCc1c(cnn1c1ccccc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CSCc1ccccc1
• InChI: InChI=1S/C28H31N5O3S/c1-2-9-24-22(15-29-33(24)21-12-7-4-8-13-21)26(34)30-20-14-25-27(35)31-23(28(36)32(25)16-20)18-37-17-19-10-5-3-6-11-19/h3-8,10-13,15,20,23,25H,2,9,14,16-18H2,1H3,(H,30,34)(H,31,35)/t20-,23-,25-/m0/s1
• InChIKey: OOXOFJKCWWYUSR-OPHFCASCSA-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]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
• 别名: N-{(3R,7S,8aS)-3-[(benzylthio)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.765573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9267771
• LogD (pH = 7.4): 2.9266305
• Log P: 2.9267964
• 摩尔折射率: 145.0491 cm^3
• 极化性: 55.880833 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.36
• LOG S: -5.78
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7