(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({[7-chloro-2-(2,3-dimethoxyphenyl)quinolin-3-yl]methyl})amine

• ChemBase编号: 454965
• 分子式: C27H30ClN3O2
• 平均质量: 463.999
• 单一同位素质量: 463.2026549
• SMILES: c1(nc2c(cc1CNCCCN1C3C=CC(C1)C3)ccc(c2)Cl)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc2cc(Cl)ccc2cc1CNCCCN1CC2CC1C=C2
• InChI: InChI=1S/C27H30ClN3O2/c1-32-25-6-3-5-23(27(25)33-2)26-20(14-19-8-9-21(28)15-24(19)30-26)16-29-11-4-12-31-17-18-7-10-22(31)13-18/h3,5-10,14-15,18,22,29H,4,11-13,16-17H2,1-2H3
• InChIKey: MPQOCKRTLSOQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({[7-chloro-2-(2,3-dimethoxyphenyl)quinolin-3-yl]methyl})amine
• IUPAC传统名: (3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({[7-chloro-2-(2,3-dimethoxyphenyl)quinolin-3-yl]methyl})amine
• 别名: 3-(2-azabicyclo[2.2.1]hept-5-en-2-yl)-N-{[7-chloro-2-(2,3-dimethoxyphenyl)-3-quinolinyl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58238065
• LogD (pH = 7.4): 1.7517962
• Log P: 4.68519
• 摩尔折射率: 134.122 cm^3
• 极化性: 54.626534 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.17
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 7