(4aS,7aR)-1-(2-aminopyridine-4-carbonyl)-4-(cyclopropylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 529106
• 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)c3cc(ncc3)N)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C16H22N4O3S/c17-15-7-12(3-4-18-15)16(21)20-6-5-19(8-11-1-2-11)13-9-24(22,23)10-14(13)20/h3-4,7,11,13-14H,1-2,5-6,8-10H2,(H2,17,18)/t13-,14+/m1/s1
• InChIKey: ZYJLPUCIXPJUQB-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1867837
• LogD (pH = 7.4): -0.78069013
• Log P: -0.77331483
• 摩尔折射率: 90.7211 cm^3
• 极化性: 35.394073 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.67
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 3