(4aS,7aR)-1-(1-aminocyclopropanecarbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 587624
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3(CC3)N)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(C1(N)CC1)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C16H22N4O3S/c17-16(3-4-16)15(21)20-7-6-19(9-12-2-1-5-18-8-12)13-10-24(22,23)11-14(13)20/h1-2,5,8,13-14H,3-4,6-7,9-11,17H2/t13-,14+/m1/s1
• InChIKey: IUSDTGDFDLIGHD-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0038404
• LogD (pH = 7.4): -2.2739682
• Log P: -1.6795431
• 摩尔折射率: 88.318 cm^3
• 极化性: 35.972015 Å^3
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.81
• LOG S: -0.22
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 3