(4aS,7aR)-1-[(5-cyclopropyl-1-methyl-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: 841474
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1c(n(nc1)C)C1CC1
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1C1CC1)C)C
• InChI: InChI=1S/C19H30N4O2S/c1-14(2)6-7-22-8-9-23(18-13-26(24,25)12-17(18)22)11-16-10-20-21(3)19(16)15-4-5-15/h6,10,15,17-18H,4-5,7-9,11-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: YZARXIKBYAIOOK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-cyclopropyl-1-methyl-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-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methyl-2-buten-1-yl)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): 0.22209789
• LogD (pH = 7.4): 0.93067443
• Log P: 0.9540899
• 摩尔折射率: 115.9577 cm^3
• 极化性: 41.240242 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: 1.26
• LOG S: -2.03
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5