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

• ChemBase编号: 745553
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C3CCC3)CCN2C(=O)c2[nH]cc(c2)C)C1
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C17H23N3O4S/c1-11-7-13(18-8-11)17(22)20-6-5-19(16(21)12-3-2-4-12)14-9-25(23,24)10-15(14)20/h7-8,12,14-15,18H,2-6,9-10H2,1H3/t14-,15+/m1/s1
• InChIKey: ITWLFXKPJBXLSK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(4-methyl-1H-pyrrole-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(4-methyl-1H-pyrrole-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[(4-methyl-1H-pyrrol-2-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.729134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13718614
• LogD (pH = 7.4): -0.13718541
• Log P: -0.13718538
• 摩尔折射率: 91.871 cm^3
• 极化性: 36.188023 Å^3
• 极化表面积: 90.55 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: 4
• 质子供体: 1
• Log P: -1.36
• LOG S: -2.01
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 2