1-[(4aS,7aR)-4-benzyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 735662
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: C1(C(=O)N2[C@@H]3[C@H](N(CC2)Cc2ccccc2)CS(=O)(=O)C3)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O4S/c19-16(22)18(6-7-18)17(23)21-9-8-20(10-13-4-2-1-3-5-13)14-11-26(24,25)12-15(14)21/h1-5,14-15H,6-12H2,(H2,19,22)/t14-,15+/m1/s1
• InChIKey: QOQKCSQADAFOAH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,7aR)-4-benzyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(4aS,7aR)-4-benzyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(4aS*,7aR*)-4-benzyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.461245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.635987
• LogD (pH = 7.4): -0.5127135
• Log P: -0.51089203
• 摩尔折射率: 95.3038 cm^3
• 极化性: 38.40786 Å^3
• 极化表面积: 100.78 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: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.5
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 4