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

• ChemBase编号: 515157
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c4c(ccc3C)cccc4)CCN2CC2CC2)C1
• Canonical SMILES: Cc1ccc2c(c1CN1CCN([C@H]3[C@@H]1CS(=O)(=O)C3)CC1CC1)cccc2
• InChI: InChI=1S/C22H28N2O2S/c1-16-6-9-18-4-2-3-5-19(18)20(16)13-24-11-10-23(12-17-7-8-17)21-14-27(25,26)15-22(21)24/h2-6,9,17,21-22H,7-8,10-15H2,1H3/t21-,22+/m1/s1
• InChIKey: JUDDGEMYVFAICC-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(2-methyl-1-naphthyl)methyl]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): 1.1831982
• LogD (pH = 7.4): 2.6357436
• Log P: 2.8251286
• 摩尔折射率: 109.0264 cm^3
• 极化性: 44.91545 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.51
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4