5,6,7-trimethoxy-N,N-dimethyl-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}amino)methyl]quinolin-2-amine

• ChemBase编号: 519111
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: C12(C3C=CC2CC3CNCc2c(nc3c(c(c(c(c3)OC)OC)OC)c2)N(C)C)CC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCC1CC3C4(C1C=C3)CC4)c(n2)N(C)C
• InChI: InChI=1S/C25H33N3O3/c1-28(2)24-16(14-26-13-15-10-17-6-7-19(15)25(17)8-9-25)11-18-20(27-24)12-21(29-3)23(31-5)22(18)30-4/h6-7,11-12,15,17,19,26H,8-10,13-14H2,1-5H3
• InChIKey: LUKUDZGZAPLJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,7-trimethoxy-N,N-dimethyl-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}amino)methyl]quinolin-2-amine
• IUPAC传统名: 5,6,7-trimethoxy-N,N-dimethyl-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}amino)methyl]quinolin-2-amine
• 别名: 5,6,7-trimethoxy-N,N-dimethyl-3-{[(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)amino]methyl}-2-quinolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07161015
• LogD (pH = 7.4): 1.2530276
• Log P: 3.4601824
• 摩尔折射率: 124.1361 cm^3
• 极化性: 48.676414 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.89
• LOG S: -5.31
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 4