2-{[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 668779
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C[C@]2([C@@H](C1)CCC2)CO)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H24N2O2/c1-13-4-5-17-16(7-13)18(23)8-15(20-17)10-21-9-14-3-2-6-19(14,11-21)12-22/h4-5,7-8,14,22H,2-3,6,9-12H2,1H3,(H,20,23)/t14-,19+/m1/s1
• InChIKey: DVTAGQLCBSOKAD-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrol-2-yl]methyl}-6-methylquinolin-4-ol
• 别名: 2-{[(3aS*,6aS*)-3a-(hydroxymethyl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.277257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33309838
• LogD (pH = 7.4): 2.04611
• Log P: 2.5774407
• 摩尔折射率: 90.4777 cm^3
• 极化性: 36.589634 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: 2.63
• LOG S: -2.72
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3