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

• ChemBase编号: 334897
• 分子式: C23H24N2O
• 平均质量: 344.44946
• 单一同位素质量: 344.1888634
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CC(C1)O)c1cc(ccc1)C
• Canonical SMILES: OC1CN(C1)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C23H24N2O/c1-15-4-2-7-18(8-15)23-20(12-25-13-21(26)14-25)10-19-9-16-5-3-6-17(16)11-22(19)24-23/h2,4,7-11,21,26H,3,5-6,12-14H2,1H3
• InChIKey: XQCNXVYUYMVSSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.792511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1505032
• LogD (pH = 7.4): 4.623256
• Log P: 4.82462
• 摩尔折射率: 105.2021 cm^3
• 极化性: 43.231323 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.25
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3