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

• ChemBase编号: 426569
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCO)cn(c2c1cccc2)C
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H23N3O4S/c1-19-10-14(13-4-2-3-5-15(13)19)18(23)21-7-6-20(8-9-22)16-11-26(24,25)12-17(16)21/h2-5,10,16-17,22H,6-9,11-12H2,1H3/t16-,17+/m1/s1
• InChIKey: QSDHRUPWTNDIFT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(1-methyl-1H-indole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(1-methylindole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(1-methyl-1H-indol-3-yl)carbonyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5537175
• LogD (pH = 7.4): -0.470585
• Log P: -0.4694152
• 摩尔折射率: 98.1976 cm^3
• 极化性: 39.738586 Å^3
• 极化表面积: 82.85 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.06
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 3