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

• ChemBase编号: 460949
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(c1c(onc1CC)C)N1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H29N3O2/c1-3-21-22(15(2)28-24-21)23(27)26-13-16-8-9-19(26)14-25(12-16)20-10-17-6-4-5-7-18(17)11-20/h4-7,16,19-20H,3,8-14H2,1-2H3/t16-,19+/m0/s1
• InChIKey: KSGDYNZDFFADAG-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(3-ethyl-5-methyl-1,2-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-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-ethyl-5-methylisoxazol-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): 0.09640144
• LogD (pH = 7.4): 1.7640414
• Log P: 3.1972466
• 摩尔折射率: 110.9588 cm^3
• 极化性: 41.71041 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3