(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,5-dichlorophenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 624380
• 分子式: C17H22Cl2N2O2S
• 平均质量: 389.33978
• 单一同位素质量: 388.07790431
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(cc(c3)Cl)Cl)CCN2CC2CC2)C1
• Canonical SMILES: Clc1cc(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)CC2CC2)cc(c1)Cl
• InChI: InChI=1S/C17H22Cl2N2O2S/c18-14-5-13(6-15(19)7-14)9-21-4-3-20(8-12-1-2-12)16-10-24(22,23)11-17(16)21/h5-7,12,16-17H,1-4,8-11H2/t16-,17+/m1/s1
• InChIKey: RXNFZXMCCSDUOH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,5-dichlorophenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,5-dichlorophenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(3,5-dichlorobenzyl)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): 1.37412
• LogD (pH = 7.4): 2.4626932
• Log P: 2.5303197
• 摩尔折射率: 97.1446 cm^3
• 极化性: 39.396584 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: 2.45
• LOG S: -3.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4