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

• ChemBase编号: 473525
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3nc(ccc3)C)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(n1)C)C1CCC1
• InChI: InChI=1S/C18H23N3O4S/c1-12-4-2-7-14(19-12)18(23)21-9-8-20(17(22)13-5-3-6-13)15-10-26(24,25)11-16(15)21/h2,4,7,13,15-16H,3,5-6,8-11H2,1H3/t15-,16+/m1/s1
• InChIKey: WOIIIURSDRAVIK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(6-methylpyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(6-methylpyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[(6-methyl-2-pyridinyl)carbonyl]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): -0.35102966
• LogD (pH = 7.4): -0.35094503
• Log P: -0.35094395
• 摩尔折射率: 94.2561 cm^3
• 极化性: 37.57438 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.92
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 2