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

• ChemBase编号: 431337
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1cnccc1)CCCC1CCCC1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2CCCC1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C20H31N3O2S/c24-26(25)15-19-20(16-26)23(14-18-7-3-9-21-13-18)12-11-22(19)10-4-8-17-5-1-2-6-17/h3,7,9,13,17,19-20H,1-2,4-6,8,10-12,14-16H2/t19-,20+/m0/s1
• InChIKey: NJSKCHVHEIDZFU-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-cyclopentylpropyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-cyclopentylpropyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-cyclopentylpropyl)-4-(3-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.58383614
• LogD (pH = 7.4): 1.7272074
• Log P: 1.8048788
• 摩尔折射率: 103.8591 cm^3
• 极化性: 42.088787 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -1.31
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6