(4aR,7aS)-1-(cyclopropylmethyl)-4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 358581
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(CC3CC3)CCN2Cc2c(n(nc2C)C(C)C)C)C1
• Canonical SMILES: CC(n1nc(c(c1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)C)C
• InChI: InChI=1S/C19H32N4O2S/c1-13(2)23-15(4)17(14(3)20-23)10-22-8-7-21(9-16-5-6-16)18-11-26(24,25)12-19(18)22/h13,16,18-19H,5-12H2,1-4H3/t18-,19+/m1/s1
• InChIKey: ZHOWZFHCAVDSNG-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32339922
• LogD (pH = 7.4): 0.7834821
• Log P: 0.8544049
• 摩尔折射率: 115.347 cm^3
• 极化性: 41.40519 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.81
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5