1-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol

• ChemBase编号: 605879
• 分子式: C24H25ClN2O2
• 平均质量: 408.9205
• 单一同位素质量: 408.16045573
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CC(CC1)(O)CO)c1ccc(cc1)Cl
• Canonical SMILES: OCC1(O)CCN(C1)Cc1cc2cc3CCCc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C24H25ClN2O2/c25-21-6-4-16(5-7-21)23-20(13-27-9-8-24(29,14-27)15-28)11-19-10-17-2-1-3-18(17)12-22(19)26-23/h4-7,10-12,28-29H,1-3,8-9,13-15H2
• InChIKey: JJDSZQQAZDKSEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol
• 别名: 1-{[2-(4-chlorophenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-3-(hydroxymethyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.542439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0414003
• LogD (pH = 7.4): 2.6641595
• Log P: 4.20887
• 摩尔折射率: 116.013 cm^3
• 极化性: 47.51166 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: 3.52
• LOG S: -4.18
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4