methyl 3-[(4-{2-[3-({methyl[(5-oxopyrrolidin-2-yl)methyl]amino}methyl)phenoxy]ethyl}piperazin-1-yl)sulfonyl]thiophene-2-carboxylate

• ChemBase编号: 862508
• 分子式: C25H34N4O6S2
• 平均质量: 550.69066
• 单一同位素质量: 550.19197683
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C
• InChI: InChI=1S/C25H34N4O6S2/c1-27(18-20-6-7-23(30)26-20)17-19-4-3-5-21(16-19)35-14-13-28-9-11-29(12-10-28)37(32,33)22-8-15-36-24(22)25(31)34-2/h3-5,8,15-16,20H,6-7,9-14,17-18H2,1-2H3,(H,26,30)
• InChIKey: HHIHDPVAGUCPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-{2-[3-({methyl[(5-oxopyrrolidin-2-yl)methyl]amino}methyl)phenoxy]ethyl}piperazin-1-yl)sulfonyl]thiophene-2-carboxylate
• IUPAC传统名: methyl 3-(4-{2-[3-({methyl[(5-oxopyrrolidin-2-yl)methyl]amino}methyl)phenoxy]ethyl}piperazin-1-ylsulfonyl)thiophene-2-carboxylate
• 别名: methyl 3-[(4-{2-[3-({methyl[(5-oxo-2-pyrrolidinyl)methyl]amino}methyl)phenoxy]ethyl}-1-piperazinyl)sulfonyl]-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4675851
• LogD (pH = 7.4): 0.731213
• Log P: 1.6841859
• 摩尔折射率: 142.0286 cm^3
• 极化性: 55.816654 Å^3
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 2.69
• LOG S: -1.55
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 10