(7S,8aS)-2-methyl-7-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 473975
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](n1c(c3sc(c4n[nH]cc4)cc3)ncc1)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)n1ccnc1c1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C18H18N6O2S/c1-22-10-16(25)24-9-11(8-13(24)18(22)26)23-7-6-19-17(23)15-3-2-14(27-15)12-4-5-20-21-12/h2-7,11,13H,8-10H2,1H3,(H,20,21)/t11-,13-/m0/s1
• InChIKey: DKCZYWHODLYUPH-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (7S,8aS)-2-methyl-7-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (7S,8aS)-2-methyl-7-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]imidazol-1-yl}-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (7S,8aS)-2-methyl-7-{2-[5-(1H-pyrazol-3-yl)-2-thienyl]-1H-imidazol-1-yl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 14.244875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19985987
• LogD (pH = 7.4): 0.43545523
• Log P: 0.43975478
• 摩尔折射率: 109.88 cm^3
• 极化性: 39.560654 Å^3
• 极化表面积: 87.12 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: 1
• Log P: -0.69
• LOG S: -2.71
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3