ethyl 1-{5,8-dimethoxy-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}amino)methyl]quinolin-2-yl}piperidine-4-carboxylate

• ChemBase编号: 713078
• 分子式: C30H39N3O4
• 平均质量: 505.64836
• 单一同位素质量: 505.29405674
• SMILES: C12(C3C=CC2CC3CNCc2c(nc3c(c2)c(ccc3OC)OC)N2CCC(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2c(OC)ccc(c2cc1CNCC1CC2C3(C1C=C2)CC3)OC
• InChI: InChI=1S/C30H39N3O4/c1-4-37-29(34)19-9-13-33(14-10-19)28-21(16-23-25(35-2)7-8-26(36-3)27(23)32-28)18-31-17-20-15-22-5-6-24(20)30(22)11-12-30/h5-8,16,19-20,22,24,31H,4,9-15,17-18H2,1-3H3
• InChIKey: YZRIKWPQHIIEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5,8-dimethoxy-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}amino)methyl]quinolin-2-yl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{5,8-dimethoxy-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}amino)methyl]quinolin-2-yl}piperidine-4-carboxylate
• 别名: ethyl 1-(5,8-dimethoxy-3-{[(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)amino]methyl}-2-quinolinyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0073589
• LogD (pH = 7.4): 2.0288389
• Log P: 4.1936665
• 摩尔折射率: 145.5725 cm^3
• 极化性: 57.241753 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.9
• LOG S: -7.19
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 6