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

• ChemBase编号: 825901
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1n(cnn1)C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nncn1C(C)C)C
• InChI: InChI=1S/C17H29N5O2S/c1-13(2)5-6-20-7-8-21(16-11-25(23,24)10-15(16)20)9-17-19-18-12-22(17)14(3)4/h5,12,14-16H,6-11H2,1-4H3/t15-,16+/m1/s1
• InChIKey: RIMJLQQHAHHPSX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-isopropyl-1,2,4-triazol-3-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-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-4-(3-methylbut-2-en-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5778456
• LogD (pH = 7.4): -0.11641496
• Log P: -0.10579699
• 摩尔折射率: 101.2733 cm^3
• 极化性: 39.3459 Å^3
• 极化表面积: 71.33 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: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.08
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5