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

• ChemBase编号: 840512
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cn(cc3)C(C)(C)C)CCN2C(=O)C2CC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccn(c1)C(C)(C)C)C1CC1
• InChI: InChI=1S/C19H27N3O4S/c1-19(2,3)20-7-6-14(10-20)18(24)22-9-8-21(17(23)13-4-5-13)15-11-27(25,26)12-16(15)22/h6-7,10,13,15-16H,4-5,8-9,11-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: MDZKODHSJMYHKN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-cyclopropanecarbonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-tert-butylpyrrole-3-carbonyl)-4-cyclopropanecarbonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-(cyclopropylcarbonyl)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): 0.2624587
• LogD (pH = 7.4): 0.26245916
• Log P: 0.26245916
• 摩尔折射率: 101.0536 cm^3
• 极化性: 39.842884 Å^3
• 极化表面积: 79.69 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: 0
• Log P: -0.32
• LOG S: -3.1
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 3