2-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 733106
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: c1(c([nH]cc(c1=O)C)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H31N3O/c1-16-11-25-23(17(2)24(16)28)15-27-13-18-7-8-21(27)14-26(12-18)22-9-19-5-3-4-6-20(19)10-22/h3-6,11,18,21-22H,7-10,12-15H2,1-2H3,(H,25,28)/t18-,21+/m0/s1
• InChIKey: WYPZULVZGAWKIM-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.837664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.027774332
• LogD (pH = 7.4): 1.3986089
• Log P: 3.4587576
• 摩尔折射率: 115.6391 cm^3
• 极化性: 44.20779 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.89
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3