1-[(4aS,7aR)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 728235
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: C1(C(=O)N2[C@@H]3[C@H](N(Cc4c(nc[nH]4)C)CC2)CS(=O)(=O)C3)(CC1)C(=O)N
• Canonical SMILES: Cc1nc[nH]c1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H23N5O4S/c1-10-11(19-9-18-10)6-20-4-5-21(13-8-26(24,25)7-12(13)20)15(23)16(2-3-16)14(17)22/h9,12-13H,2-8H2,1H3,(H2,17,22)(H,18,19)/t12-,13+/m1/s1
• InChIKey: KDCUKRNIZVNZND-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,7aR)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(4aS,7aR)-4-[(5-methyl-3H-imidazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(4aS*,7aR*)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.035025
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3414109
• LogD (pH = 7.4): -2.6230164
• Log P: -2.5779908
• 摩尔折射率: 92.7276 cm^3
• 极化性: 37.072983 Å^3
• 极化表面积: 129.46 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: 6
• 质子供体: 2
• Log P: -2.8
• LOG S: -0.9
• 极化表面积: 129.46 Å^2
• 可自由旋转的化学键: 4