1-[(4aS,7aR)-6,6-dioxo-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 369396
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: C1(C(=O)N2[C@@H]3[C@H](N(CC2)Cc2ncccc2)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)Cc1ccccn1
• InChI: InChI=1S/C17H22N4O4S/c18-15(22)17(4-5-17)16(23)21-8-7-20(9-12-3-1-2-6-19-12)13-10-26(24,25)11-14(13)21/h1-3,6,13-14H,4-5,7-11H2,(H2,18,22)/t13-,14+/m1/s1
• InChIKey: ATOKCDMYPLRFBF-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.31895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6714656
• LogD (pH = 7.4): -1.6474085
• Log P: -1.6470926
• 摩尔折射率: 92.6247 cm^3
• 极化性: 37.54649 Å^3
• 极化表面积: 113.67 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: 6
• 质子供体: 1
• Log P: -2.38
• LOG S: 0.06
• 极化表面积: 113.67 Å^2
• 可自由旋转的化学键: 4