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

• ChemBase编号: 556984
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)c1c(onc1)C
• Canonical SMILES: Cc1oncc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-14-20(10-22-26-14)21(25)24-12-15-6-7-18(24)13-23(11-15)19-8-16-4-2-3-5-17(16)9-19/h2-5,10,15,18-19H,6-9,11-13H2,1H3/t15-,18+/m0/s1
• InChIKey: NATRBMCVGDUDKF-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-1,2-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-(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-[(5-methyl-4-isoxazolyl)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): -0.7371602
• LogD (pH = 7.4): 0.92950004
• Log P: 2.3653407
• 摩尔折射率: 101.7404 cm^3
• 极化性: 38.109665 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: 1.73
• LOG S: -3.24
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2