N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide

• ChemBase编号: 738544
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C1(=C(c2sccc2)CCC1=O)CC(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)CC1=C(CCC1=O)c1cccs1
• InChI: InChI=1S/C19H25N3O2S/c1-21-6-7-22-11-13(9-14(22)12-21)20-19(24)10-16-15(4-5-17(16)23)18-3-2-8-25-18/h2-3,8,13-14H,4-7,9-12H2,1H3,(H,20,24)/t13-,14-/m0/s1
• InChIKey: DEDQJMUAKCHBBC-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide
• 别名: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-[5-oxo-2-(2-thienyl)cyclopent-1-en-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.465737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2671475
• LogD (pH = 7.4): 0.5044734
• Log P: 1.2805729
• 摩尔折射率: 99.655 cm^3
• 极化性: 38.589935 Å^3
• 极化表面积: 52.65 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: 0.66
• LOG S: -2.38
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4