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

• ChemBase编号: 602047
• 分子式: C17H20F2N2O3S
• 平均质量: 370.4141064
• 单一同位素质量: 370.11626995
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)F)F)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H20F2N2O3S/c18-13-4-3-12(7-14(13)19)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: DCODYCMZNAPAKG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(3,4-difluorobenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(3,4-difluorobenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(3,4-difluorobenzoyl)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): 0.68017566
• LogD (pH = 7.4): 0.9592093
• Log P: 0.96422994
• 摩尔折射率: 88.2969 cm^3
• 极化性: 34.586376 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: 0.99
• LOG S: -2.75
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3