(4aR,7aS)-1-cyclopropanecarbonyl-4-(thiophen-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 350654
• 分子式: C15H20N2O3S2
• 平均质量: 340.4609
• 单一同位素质量: 340.09153451
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1cscc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cscc1)C1CC1
• InChI: InChI=1S/C15H20N2O3S2/c18-15(12-1-2-12)17-5-4-16(7-11-3-6-21-8-11)13-9-22(19,20)10-14(13)17/h3,6,8,12-14H,1-2,4-5,7,9-10H2/t13-,14+/m0/s1
• InChIKey: YQVCEFXOTNVUKP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(thiophen-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(thiophen-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-(3-thienylmethyl)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): 0.25749436
• LogD (pH = 7.4): 0.3278113
• Log P: 0.32878563
• 摩尔折射率: 84.3692 cm^3
• 极化性: 34.02282 Å^3
• 极化表面积: 57.69 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: 0.63
• LOG S: -2.22
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3