(4aR,7aS)-1-cyclopropanecarbonyl-4-(3-fluoro-4-methylbenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 852355
• 分子式: C18H21FN2O4S
• 平均质量: 380.4337432
• 单一同位素质量: 380.12060638
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(c(cc3)C)F)CCN2C(=O)C2CC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)F)C)C1CC1
• InChI: InChI=1S/C18H21FN2O4S/c1-11-2-3-13(8-14(11)19)18(23)21-7-6-20(17(22)12-4-5-12)15-9-26(24,25)10-16(15)21/h2-3,8,12,15-16H,4-7,9-10H2,1H3/t15-,16+/m1/s1
• InChIKey: GIVHYRRDECSPFT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(3-fluoro-4-methylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(3-fluoro-4-methylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-(3-fluoro-4-methylbenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

Provided by Chembridge

• LOG S: -3.43
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 0.17

JChem

• 摩尔折射率: 92.8501 cm^3
• 极化性: 36.34522 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56106216
• LogD (pH = 7.4): 0.56106263
• Log P: 0.56106263