6-methyl-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}quinolin-4-ol

• ChemBase编号: 383174
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1([C@H]2CN(Cc3nc4c(c(c3)O)cc(cc4)C)CC[C@@H]1CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H25N3O/c1-13-3-6-18-17(9-13)19(23)10-14(20-18)11-22-8-7-15-4-5-16(12-22)21(15)2/h3,6,9-10,15-16H,4-5,7-8,11-12H2,1-2H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: FSAJJUZXKDRVJY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-methyl-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}quinolin-4-ol
• 别名: 6-methyl-2-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.372291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6211696
• LogD (pH = 7.4): 0.6728612
• Log P: 2.4579313
• 摩尔折射率: 92.8188 cm^3
• 极化性: 37.52707 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.84
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 2