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

• ChemBase编号: 754784
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C22H27N3O2/c26-21-9-10-23(20-4-2-1-3-19(20)21)15-22(27)25-13-17-7-8-18(14-25)24(12-17)11-16-5-6-16/h1-4,9-10,16-18H,5-8,11-15H2/t17-,18-/m1/s1
• InChIKey: YONCDBRDGPYZCT-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.677698
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.78338736
• LogD (pH = 7.4): 0.9657089
• Log P: 2.1020381
• 摩尔折射率: 106.7672 cm^3
• 极化性: 40.558155 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.31
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4