(3R,4S)-4-[methyl({[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl})amino]oxolan-3-ol

• ChemBase编号: 338367
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: n1c(c(CN([C@@H]2[C@@H](O)COC2)C)cc2c1cc1c(c2)CCC1)c1cc(ccc1)C
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C25H28N2O2/c1-16-5-3-8-19(9-16)25-21(13-27(2)23-14-29-15-24(23)28)11-20-10-17-6-4-7-18(17)12-22(20)26-25/h3,5,8-12,23-24,28H,4,6-7,13-15H2,1-2H3/t23-,24-/m0/s1
• InChIKey: ZGAADQYHPGFSIA-ZEQRLZLVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[methyl({[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl})amino]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[methyl({[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl})amino]oxolan-3-ol
• 别名: (3R*,4S*)-4-(methyl{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}amino)tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.984009
• LogD (pH = 7.4): 3.7400806
• Log P: 4.8374114
• 摩尔折射率: 115.9158 cm^3
• 极化性: 47.55561 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 4.44
• LOG S: -4.82
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4