(4aS,7aR)-1-(1H-indole-2-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 860069
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C(C)C)CCN2C(=O)c2[nH]c3c(c2)cccc3)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc2c([nH]1)cccc2)C(C)C
• InChI: InChI=1S/C19H23N3O4S/c1-12(2)18(23)21-7-8-22(17-11-27(25,26)10-16(17)21)19(24)15-9-13-5-3-4-6-14(13)20-15/h3-6,9,12,16-17,20H,7-8,10-11H2,1-2H3/t16-,17+/m1/s1
• InChIKey: HCKYORHREQKCOO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1H-indole-2-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1H-indole-2-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1H-indol-2-ylcarbonyl)-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.318635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38742784
• LogD (pH = 7.4): 0.38742375
• Log P: 0.38742834
• 摩尔折射率: 100.3587 cm^3
• 极化性: 40.728123 Å^3
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.94
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 2