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

• ChemBase编号: 738021
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C22H25N5O/c1-15-2-4-17-9-18(22(28)25-20(17)8-15)13-26-11-16-3-5-19(26)14-27(12-16)21-10-23-6-7-24-21/h2,4,6-10,16,19H,3,5,11-14H2,1H3,(H,25,28)/t16-,19-/m1/s1
• InChIKey: CZJBFQGKZLWVJG-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methyl-3-{[(1R*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.55939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3149317
• LogD (pH = 7.4): 1.9892814
• Log P: 2.4015281
• 摩尔折射率: 112.5487 cm^3
• 极化性: 41.65777 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: 2.93
• LOG S: -4.44
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3