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

• ChemBase编号: 834243
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)ncoc1C
• Canonical SMILES: Cc1ocnc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-14-20(22-13-26-14)21(25)24-11-15-6-7-18(24)12-23(10-15)19-8-16-4-2-3-5-17(16)9-19/h2-5,13,15,18-19H,6-12H2,1H3/t15-,18+/m0/s1
• InChIKey: KEELQBGMOMLQOI-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(5-methyl-1,3-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(5-methyl-1,3-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8033573
• LogD (pH = 7.4): 0.8447586
• Log P: 2.328537
• 摩尔折射率: 100.6358 cm^3
• 极化性: 38.110275 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.77
• LOG S: -3.27
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2