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

• ChemBase编号: 643862
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C23H26N4O/c28-23-19(11-18-5-1-2-7-22(18)25-23)14-27-13-17-8-9-21(27)16-26(12-17)15-20-6-3-4-10-24-20/h1-7,10-11,17,21H,8-9,12-16H2,(H,25,28)/t17-,21+/m0/s1
• InChIKey: MBPDAGNWAAWZRW-LAUBAEHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.55563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24548201
• LogD (pH = 7.4): 1.7054836
• Log P: 2.4261465
• 摩尔折射率: 112.9428 cm^3
• 极化性: 43.0302 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4