N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-chlorothiophene-2-carboxamide

• ChemBase编号: 526292
• 分子式: C13H14ClN3O3S
• 平均质量: 327.78656
• 单一同位素质量: 327.04444
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1sc(cc1)Cl)C2
• Canonical SMILES: Clc1ccc(s1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C13H14ClN3O3S/c1-16-6-11(18)17-5-7(4-8(17)13(16)20)15-12(19)9-2-3-10(14)21-9/h2-3,7-8H,4-6H2,1H3,(H,15,19)/t7-,8-/m0/s1
• InChIKey: NPBGVRSJPPOUHJ-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-chlorothiophene-2-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-5-chlorothiophene-2-carboxamide
• 别名: 5-chloro-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.733356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.044096954
• LogD (pH = 7.4): -0.044097118
• Log P: -0.04409694
• 摩尔折射率: 76.631 cm^3
• 极化性: 29.673338 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.6
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2