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

• ChemBase编号: 577786
• 分子式: C17H20ClFN2O3S
• 平均质量: 386.8687032
• 单一同位素质量: 386.08671941
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)Cl)F)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C17H20ClFN2O3S/c18-12-3-4-13(14(19)7-12)17(22)21-6-5-20(8-11-1-2-11)15-9-25(23,24)10-16(15)21/h3-4,7,11,15-16H,1-2,5-6,8-10H2/t15-,16+/m1/s1
• InChIKey: JSMZXMKBCZZSFB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-chloro-2-fluorobenzoyl)-4-(cyclopropylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-chloro-2-fluorobenzoyl)-4-(cyclopropylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-chloro-2-fluorobenzoyl)-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): 1.1764076
• LogD (pH = 7.4): 1.4213556
• Log P: 1.4255726
• 摩尔折射率: 92.8853 cm^3
• 极化性: 36.76724 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: 0.56
• LOG S: -2.5
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3