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

• ChemBase编号: 750195
• 分子式: C24H26N2O
• 平均质量: 358.47604
• 单一同位素质量: 358.20451346
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1C[C@@H](CC1)O)c1cc(ccc1)C
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C24H26N2O/c1-16-4-2-7-19(10-16)24-21(14-26-9-8-22(27)15-26)12-20-11-17-5-3-6-18(17)13-23(20)25-24/h2,4,7,10-13,22,27H,3,5-6,8-9,14-15H2,1H3/t22-/m1/s1
• InChIKey: GGGZDRPLPQLFIJ-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-ol
• 别名: (3R)-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: 14.846705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6255888
• LogD (pH = 7.4): 3.1569922
• Log P: 4.8845797
• 摩尔折射率: 110.0675 cm^3
• 极化性: 45.078228 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: 4.06
• LOG S: -4.27
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3