(4aS,7aR)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 485760
• 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](C1)N(CC=C(C)C)CCN2Cc1c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C19H32N4O2S/c1-5-7-23-16(4)17(11-20-23)12-22-10-9-21(8-6-15(2)3)18-13-26(24,25)14-19(18)22/h6,11,18-19H,5,7-10,12-14H2,1-4H3/t18-,19+/m1/s1
• InChIKey: GPHPKRGCDWQKHZ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(5-methyl-1-propyl-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): 0.7142223
• LogD (pH = 7.4): 1.3885046
• Log P: 1.4096509
• 摩尔折射率: 118.0369 cm^3
• 极化性: 41.967026 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6