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

• ChemBase编号: 629391
• 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)CN1C[C@H]([C@@H](C1)CO)CO)c1cc(ccc1)C
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C26H30N2O2/c1-17-4-2-7-20(8-17)26-22(12-28-13-23(15-29)24(14-28)16-30)10-21-9-18-5-3-6-19(18)11-25(21)27-26/h2,4,7-11,23-24,29-30H,3,5-6,12-16H2,1H3/t23-,24-/m0/s1
• InChIKey: ROGXMGJNNQPQDH-ZEQRLZLVSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-4-(hydroxymethyl)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-4-(hydroxymethyl)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3S*,4S*)-1-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-3,4-pyrrolidinediyl)dimethanol

理论计算性质

JChem

• Acid pKa: 15.115359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5973278
• LogD (pH = 7.4): 1.9143741
• Log P: 3.9719791
• 摩尔折射率: 121.3526 cm^3
• 极化性: 49.326122 Å^3
• 极化表面积: 56.59 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: 3.19
• LOG S: -3.85
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5