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

• ChemBase编号: 781624
• 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(Cc3c(c(Cl)ccc3)Cl)CCN2CC2CC2)C1
• Canonical SMILES: Clc1cccc(c1Cl)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C17H22Cl2N2O2S/c18-14-3-1-2-13(17(14)19)9-21-7-6-20(8-12-4-5-12)15-10-24(22,23)11-16(15)21/h1-3,12,15-16H,4-11H2/t15-,16+/m1/s1
• InChIKey: KFGHILMCXMQRML-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2,3-dichlorophenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2,3-dichlorophenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(2,3-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): 1.4120443
• LogD (pH = 7.4): 2.468381
• Log P: 2.5303197
• 摩尔折射率: 97.1446 cm^3
• 极化性: 39.42784 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: 2.31
• LOG S: -3.0
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4