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

• ChemBase编号: 536418
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]ccc3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1ccc[nH]1
• InChI: InChI=1S/C15H21N3O3S/c19-15(12-2-1-5-16-12)18-7-6-17(8-11-3-4-11)13-9-22(20,21)10-14(13)18/h1-2,5,11,13-14,16H,3-4,6-10H2/t13-,14+/m1/s1
• InChIKey: XDLVSHCCTORKNV-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6498652
• LogD (pH = 7.4): -0.32743093
• Log P: -0.32128873
• 摩尔折射率: 82.5004 cm^3
• 极化性: 32.853886 Å^3
• 极化表面积: 73.48 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: -1.23
• LOG S: -1.82
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3