6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}amino)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 841487
• 分子式: C30H34N2O3
• 平均质量: 470.60256
• 单一同位素质量: 470.25694296
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCC1C2C3(CC3)C(C=C2)C1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc2cc(CNCC3CC4C5(C3C=C4)CC5)c(=O)n(c2cc1OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C30H34N2O3/c1-19-4-6-20(7-5-19)18-32-26-15-28(35-3)27(34-2)14-21(26)12-23(29(32)33)17-31-16-22-13-24-8-9-25(22)30(24)10-11-30/h4-9,12,14-15,22,24-25,31H,10-11,13,16-18H2,1-3H3
• InChIKey: KHNSNPMRQMOJAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}amino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}amino)methyl]quinolin-2-one
• 别名: 6,7-dimethoxy-1-(4-methylbenzyl)-3-{[(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)amino]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2002336
• LogD (pH = 7.4): 2.3327446
• Log P: 4.365684
• 摩尔折射率: 140.3163 cm^3
• 极化性: 53.752075 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.6
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6