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

• ChemBase编号: 589994
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: c1(nc2c(cc1CNC1CC(OCC1)(C)C)cc1c(c2)CCC1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc3CCCc3cc2cc1CNC1CCOC(C1)(C)C
• InChI: InChI=1S/C27H38N4O3/c1-4-33-26(32)31-11-9-30(10-12-31)25-22(18-28-23-8-13-34-27(2,3)17-23)15-21-14-19-6-5-7-20(19)16-24(21)29-25/h14-16,23,28H,4-13,17-18H2,1-3H3
• InChIKey: CXBDNDIPSHMYON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92913103
• LogD (pH = 7.4): 2.1582243
• Log P: 4.107887
• 摩尔折射率: 135.0766 cm^3
• 极化性: 52.996708 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -7.02
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4