(4aS,7aR)-1-(5-chloropyridine-2-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 591524
• 分子式: C17H22ClN3O3S
• 平均质量: 383.89288
• 单一同位素质量: 383.10704026
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(cc3)Cl)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C17H22ClN3O3S/c1-12(2)5-6-20-7-8-21(16-11-25(23,24)10-15(16)20)17(22)14-4-3-13(18)9-19-14/h3-5,9,15-16H,6-8,10-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: DZWAPHIABNMEJV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-chloropyridine-2-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-chloropyridine-2-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-chloro-2-pyridinyl)carbonyl]-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9639694
• LogD (pH = 7.4): 1.0307953
• Log P: 1.0317174
• 摩尔折射率: 97.3162 cm^3
• 极化性: 38.474716 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 1.75
• LOG S: -3.49
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3