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

• ChemBase编号: 724968
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]cc(c3)C)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]cc(c1)C)C
• InChI: InChI=1S/C17H25N3O4S/c1-11(2)6-16(21)19-4-5-20(15-10-25(23,24)9-14(15)19)17(22)13-7-12(3)8-18-13/h7-8,11,14-15,18H,4-6,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: AQNJCYBXURHDMR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-methyl-1H-pyrrole-2-carbonyl)-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-methyl-1H-pyrrole-2-carbonyl)-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-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): 0.070572875
• LogD (pH = 7.4): 0.070573315
• Log P: 0.07057334
• 摩尔折射率: 93.6473 cm^3
• 极化性: 36.900665 Å^3
• 极化表面积: 90.55 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: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.44
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 3