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

• ChemBase编号: 546387
• 分子式: C17H21ClN2O3S
• 平均质量: 368.87824
• 单一同位素质量: 368.09614122
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(Cl)cccc3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Clc1ccccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C17H21ClN2O3S/c18-14-4-2-1-3-13(14)17(21)20-8-7-19(9-12-5-6-12)15-10-24(22,23)11-16(15)20/h1-4,12,15-16H,5-11H2/t15-,16+/m1/s1
• InChIKey: VCGPZEDJJQEMSM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-chlorobenzoyl)-4-(cyclopropylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-chlorobenzoyl)-4-(cyclopropylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-chlorobenzoyl)-4-(cyclopropylmethyl)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): 0.9973674
• LogD (pH = 7.4): 1.2778153
• Log P: 1.2828708
• 摩尔折射率: 92.6689 cm^3
• 极化性: 37.02888 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.35
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3