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

• ChemBase编号: 724434
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c[nH]c(=O)cc3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C16H21N3O4S/c20-15-4-3-12(7-17-15)16(21)19-6-5-18(8-11-1-2-11)13-9-24(22,23)10-14(13)19/h3-4,7,11,13-14H,1-2,5-6,8-10H2,(H,17,20)/t13-,14+/m1/s1
• InChIKey: UHGCUUVNPMZTDV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(6-oxo-1H-pyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9122734
• LogD (pH = 7.4): -1.5089126
• Log P: -1.5000869
• 摩尔折射率: 88.5944 cm^3
• 极化性: 34.99777 Å^3
• 极化表面积: 86.79 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: -1.33
• LOG S: -1.94
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 3