3-{[(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)amino]methyl}-N,8-dimethyl-N-(thiophen-2-ylmethyl)quinolin-2-amine

• ChemBase编号: 452680
• 分子式: C26H32N4S
• 平均质量: 432.62408
• 单一同位素质量: 432.23476804
• SMILES: c1(nc2c(cc1CNCCCN1C3C=CC(C1)C3)cccc2C)N(Cc1sccc1)C
• Canonical SMILES: CN(c1nc2c(C)cccc2cc1CNCCCN1CC2CC1C=C2)Cc1cccs1
• InChI: InChI=1S/C26H32N4S/c1-19-6-3-7-21-15-22(16-27-11-5-12-30-17-20-9-10-23(30)14-20)26(28-25(19)21)29(2)18-24-8-4-13-31-24/h3-4,6-10,13,15,20,23,27H,5,11-12,14,16-18H2,1-2H3
• InChIKey: WHDRXDIWMSOJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)amino]methyl}-N,8-dimethyl-N-(thiophen-2-ylmethyl)quinolin-2-amine
• IUPAC传统名: 3-{[(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)amino]methyl}-N,8-dimethyl-N-(thiophen-2-ylmethyl)quinolin-2-amine
• 别名: 3-({[3-(2-azabicyclo[2.2.1]hept-5-en-2-yl)propyl]amino}methyl)-N,8-dimethyl-N-(2-thienylmethyl)-2-quinolinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.059501898
• LogD (pH = 7.4): 2.7802544
• Log P: 5.2166896
• 摩尔折射率: 132.9124 cm^3
• 极化性: 51.597507 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.71
• LOG S: -4.61
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 9