3-(hydroxymethyl)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 550692
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CC(CC1)(O)CO)c1cc(ccc1)C
• Canonical SMILES: OCC1(O)CCN(C1)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C25H28N2O2/c1-17-4-2-7-20(10-17)24-22(14-27-9-8-25(29,15-27)16-28)12-21-11-18-5-3-6-19(18)13-23(21)26-24/h2,4,7,10-13,28-29H,3,5-6,8-9,14-16H2,1H3
• InChIKey: XFGQQLLETVCTHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.542505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8965619
• LogD (pH = 7.4): 2.4703724
• Log P: 4.1182466
• 摩尔折射率: 116.2494 cm^3
• 极化性: 47.479137 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -3.94
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4