(4aR,7aS)-1-(2-hydroxyethyl)-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 429294
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(nc3)CCCC4)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C18H25N3O4S/c22-8-7-20-5-6-21(17-12-26(24,25)11-16(17)20)18(23)14-9-13-3-1-2-4-15(13)19-10-14/h9-10,16-17,22H,1-8,11-12H2/t16-,17+/m1/s1
• InChIKey: CNNFMIPAQNKQIH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7776253
• LogD (pH = 7.4): -0.6846359
• Log P: -0.6833555
• 摩尔折射率: 97.1159 cm^3
• 极化性: 38.40852 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.24
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3