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

• ChemBase编号: 817095
• 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)c3n(ccc3)C)CCN([C@@H]2C1)C(=O)C1CC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccn1C)C1CC1
• InChI: InChI=1S/C16H21N3O4S/c1-17-6-2-3-12(17)16(21)19-8-7-18(15(20)11-4-5-11)13-9-24(22,23)10-14(13)19/h2-3,6,11,13-14H,4-5,7-10H2,1H3/t13-,14+/m1/s1
• InChIKey: FEFOMQZZVWYJMZ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87149984
• LogD (pH = 7.4): -0.87149936
• Log P: -0.87149936
• 摩尔折射率: 87.1255 cm^3
• 极化性: 34.35775 Å^3
• 极化表面积: 79.69 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: 0
• Log P: -1.92
• LOG S: -1.43
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 2