3-({[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}methyl)-1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 342054
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNC[C@@H]1[C@H]2C=C[C@H](C2)C1)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CNC[C@H]3C[C@H]4C[C@@H]3C=C4)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-14(24)13-26-20-10-22(29-3)21(28-2)9-17(20)8-19(23(26)27)12-25-11-18-7-15-4-5-16(18)6-15/h4-5,8-10,15-16,18,25H,1,6-7,11-13H2,2-3H3/t15-,16+,18-/m1/s1
• InChIKey: GAYTVESVJGHCBS-SOLBZPMBSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}methyl)-1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}methyl)-1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxyquinolin-2-one
• 别名: 3-({[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}methyl)-1-(2-chloro-2-propen-1-yl)-6,7-dimethoxy-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19311216
• LogD (pH = 7.4): 0.9388097
• Log P: 2.972462
• 摩尔折射率: 117.3199 cm^3
• 极化性: 44.698296 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: 3.76
• LOG S: -3.91
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6