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

• ChemBase编号: 547415
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O3/c1-24-13-19(20(27)23-22(24)29)21(28)26-11-14-6-7-17(26)12-25(10-14)18-8-15-4-2-3-5-16(15)9-18/h2-5,13-14,17-18H,6-12H2,1H3,(H,23,27,29)/t14-,17+/m0/s1
• InChIKey: ALKVKAOQMMZGGS-WMLDXEAASA-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]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.822092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2125103
• LogD (pH = 7.4): -0.8210219
• Log P: 0.3143264
• 摩尔折射率: 108.7748 cm^3
• 极化性: 41.650425 Å^3
• 极化表面积: 72.96 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: 0.87
• LOG S: -2.82
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 2