1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(4-hydroxy-2-methylquinolin-3-yl)propan-1-one

• ChemBase编号: 466545
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(c2c(nc1C)cccc2)O)CCC(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)CCc1c(C)nc2c(c1O)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-13-16(20(25)17-4-2-3-5-18(17)22-13)8-9-19(24)23-14-6-7-15(23)12-21-11-10-14/h2-5,14-15,21H,6-12H2,1H3,(H,22,25)/t14-,15+/m1/s1
• InChIKey: TZXCCQKJWDTWFH-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.176645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1965545
• LogD (pH = 7.4): 0.40296042
• Log P: 1.5241156
• 摩尔折射率: 96.5781 cm^3
• 极化性: 39.010155 Å^3
• 极化表面积: 65.46 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: 1.91
• LOG S: -3.31
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3