ethyl 4-[3-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-6H,7H,8H-cyclopenta[g]quinolin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 692784
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: c1(nc2c(cc1CNCCc1c[nH]c3c1cccc3)cc1c(c2)CCC1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc3CCCc3cc2cc1CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H35N5O2/c1-2-37-30(36)35-14-12-34(13-15-35)29-25(17-24-16-21-6-5-7-22(21)18-28(24)33-29)19-31-11-10-23-20-32-27-9-4-3-8-26(23)27/h3-4,8-9,16-18,20,31-32H,2,5-7,10-15,19H2,1H3
• InChIKey: QMPQSOPXSQIHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-6H,7H,8H-cyclopenta[g]quinolin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-6H,7H,8H-cyclopenta[g]quinolin-2-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[3-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 17.167559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3636498
• LogD (pH = 7.4): 3.4986322
• Log P: 5.5614457
• 摩尔折射率: 147.9982 cm^3
• 极化性: 58.595387 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.61
• LOG S: -8.04
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 6