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

• ChemBase编号: 448977
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1C[C@@H]([C@H](CC1)O)O)c1cc(ccc1)C
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C25H28N2O2/c1-16-4-2-7-19(10-16)25-21(14-27-9-8-23(28)24(29)15-27)12-20-11-17-5-3-6-18(17)13-22(20)26-25/h2,4,7,10-13,23-24,28-29H,3,5-6,8-9,14-15H2,1H3/t23-,24-/m0/s1
• InChIKey: FHTJNFQHSIRARW-ZEQRLZLVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.65919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2872006
• LogD (pH = 7.4): 3.0147083
• Log P: 4.254245
• 摩尔折射率: 116.03 cm^3
• 极化性: 47.479137 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.13
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3