2-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-6-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 382330
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c12c(=O)cc([nH]c1ccc(c2)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc(=O)c2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H29N3O2/c1-15-3-6-20-19(9-15)21(25)10-17(22-20)13-23-11-16-4-5-18(14-23)24(12-16)7-8-26-2/h3,6,9-10,16,18H,4-5,7-8,11-14H2,1-2H3,(H,22,25)/t16-,18+/m0/s1
• InChIKey: JDBIVXKXBMFJFN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-6-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-6-methyl-1H-quinolin-4-one
• 别名: 2-{[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-6-methyl-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.484738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42164272
• LogD (pH = 7.4): 1.320452
• Log P: 2.5437746
• 摩尔折射率: 108.0645 cm^3
• 极化性: 40.381985 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.94
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5