(4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-methoxy-2-methylphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 552172
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(cc(cc3)OC)C)CCN2CC2CC2)C1
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H28N2O3S/c1-14-9-17(24-2)6-5-16(14)11-21-8-7-20(10-15-3-4-15)18-12-25(22,23)13-19(18)21/h5-6,9,15,18-19H,3-4,7-8,10-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: KQQRENYOTYWURA-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-methoxy-2-methylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-methoxy-2-methylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(4-methoxy-2-methylbenzyl)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): 0.35986128
• LogD (pH = 7.4): 1.5807787
• Log P: 1.6779805
• 摩尔折射率: 99.0394 cm^3
• 极化性: 39.905594 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.23
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5