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

• ChemBase编号: 449887
• 分子式: C19H25FN2O3S
• 平均质量: 380.4768032
• 单一同位素质量: 380.15699189
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cc(c(cc3)F)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C19H25FN2O3S/c1-13-8-15(4-5-16(13)20)9-19(23)22-7-6-21(10-14-2-3-14)17-11-26(24,25)12-18(17)22/h4-5,8,14,17-18H,2-3,6-7,9-12H2,1H3/t17-,18+/m1/s1
• InChIKey: JEVHIRYPXDGDPN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(4-fluoro-3-methylphenyl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(4-fluoro-3-methylphenyl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)acetyl]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): 0.90020794
• LogD (pH = 7.4): 1.3064517
• Log P: 1.3151147
• 摩尔折射率: 97.1731 cm^3
• 极化性: 38.621822 Å^3
• 极化表面积: 57.69 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: 2.1
• LOG S: -3.77
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4