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

• ChemBase编号: 741324
• 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)CCN2Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C19H32N4O2S/c1-4-5-6-19-20-11-16(21-19)12-23-10-9-22(8-7-15(2)3)17-13-26(24,25)14-18(17)23/h7,11,17-18H,4-6,8-10,12-14H2,1-3H3,(H,20,21)/t17-,18+/m1/s1
• InChIKey: OWLUEMXTGDJOQQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-butyl-1H-imidazol-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-[(2-butyl-1H-imidazol-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-[(2-butyl-1H-imidazol-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

• Acid pKa: 13.286472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13284819
• LogD (pH = 7.4): 1.4940702
• Log P: 1.578639
• 摩尔折射率: 105.4134 cm^3
• 极化性: 42.055225 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.05
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7