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

• ChemBase编号: 354017
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](n1c(c3scc(c3)C#CCO)ncc1)C2
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C18H18N4O3S/c1-20-10-16(24)22-9-13(8-14(22)18(20)25)21-5-4-19-17(21)15-7-12(11-26-15)3-2-6-23/h4-5,7,11,13-14,23H,6,8-10H2,1H3/t13-,14-/m0/s1
• InChIKey: NJNYIDSUQKULIZ-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42881954
• LogD (pH = 7.4): -0.19204684
• Log P: -0.18771677
• 摩尔折射率: 104.0921 cm^3
• 极化性: 36.8675 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.41
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4