3-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 693630
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CN1C2CC(C1)CC2)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CN3CC4CC3CC4)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C21H25ClN2O3/c1-13(22)10-24-18-9-20(27-3)19(26-2)8-15(18)7-16(21(24)25)12-23-11-14-4-5-17(23)6-14/h7-9,14,17H,1,4-6,10-12H2,2-3H3
• InChIKey: QJRGRLXTDPEJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxyquinolin-2-one
• 别名: 3-(2-azabicyclo[2.2.1]hept-2-ylmethyl)-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: 0
• LogD (pH = 5.5): -0.4178158
• LogD (pH = 7.4): 1.2125577
• Log P: 2.738978
• 摩尔折射率: 107.6112 cm^3
• 极化性: 41.2632 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -1.93
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4