(4aR,7aS)-1-cyclopropanecarbonyl-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 593037
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1)C
• InChI: InChI=1S/C18H26N4O3S/c1-3-6-21-10-15(13(2)19-21)9-20-7-8-22(18(23)14-4-5-14)17-12-26(24,25)11-16(17)20/h3,10,14,16-17H,1,4-9,11-12H2,2H3/t16-,17+/m0/s1
• InChIKey: UKASWLHJACPPBC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(cyclopropylcarbonyl)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): -0.20511842
• LogD (pH = 7.4): -0.16175792
• Log P: -0.16117628
• 摩尔折射率: 109.921 cm^3
• 极化性: 39.19505 Å^3
• 极化表面积: 75.51 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: 0.19
• LOG S: -3.43
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5