(1r,4r)-4-({[2-(2-methoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}amino)cyclohexan-1-ol

• ChemBase编号: 385825
• 分子式: C26H30N2O2
• 平均质量: 402.5286
• 单一同位素质量: 402.23072821
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN[C@@H]1CC[C@H](CC1)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc3CCCc3cc2cc1CN[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C26H30N2O2/c1-30-25-8-3-2-7-23(25)26-20(16-27-21-9-11-22(29)12-10-21)14-19-13-17-5-4-6-18(17)15-24(19)28-26/h2-3,7-8,13-15,21-22,27,29H,4-6,9-12,16H2,1H3/t21-,22-
• InChIKey: KOIGWIIGSOAOMX-HZCBDIJESA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({[2-(2-methoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}amino)cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-({[2-(2-methoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}amino)cyclohexan-1-ol
• 别名: trans-4-({[2-(2-methoxyphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}amino)cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.256607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7675323
• LogD (pH = 7.4): 2.4948874
• Log P: 4.9848914
• 摩尔折射率: 120.0196 cm^3
• 极化性: 49.471806 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.97
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4