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

• ChemBase编号: 356675
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C21H23N5O/c27-20-17(10-16-4-1-2-5-19(16)24-20)13-25-11-15-6-7-18(25)14-26(12-15)21-22-8-3-9-23-21/h1-5,8-10,15,18H,6-7,11-14H2,(H,24,27)/t15-,18-/m1/s1
• InChIKey: BOQLZOUMNAYPIT-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4032998
• LogD (pH = 7.4): 2.075825
• Log P: 2.4842699
• 摩尔折射率: 108.1181 cm^3
• 极化性: 39.89661 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 3.21
• LOG S: -4.58
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3