5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 677729
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)c(=O)[nH]c(nc1)C
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-14-23-10-20(21(27)24-14)22(28)26-12-15-6-7-18(26)13-25(11-15)19-8-16-4-2-3-5-17(16)9-19/h2-5,10,15,18-19H,6-9,11-13H2,1H3,(H,23,24,27)/t15-,18+/m0/s1
• InChIKey: ROUIBCUYAJBJCL-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.846138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0783396
• LogD (pH = 7.4): -0.6615043
• Log P: 0.5271537
• 摩尔折射率: 107.2585 cm^3
• 极化性: 41.153057 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.07
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2