(1R,5R)-6-(cyclobutylmethyl)-3-(5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 640769
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c(onc1)C
• Canonical SMILES: Cc1oncc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C17H25N3O2/c1-12-16(7-18-22-12)17(21)20-10-14-5-6-15(11-20)19(9-14)8-13-3-2-4-13/h7,13-15H,2-6,8-11H2,1H3/t14-,15-/m1/s1
• InChIKey: PPDIJMVVCWVKNW-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(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): -1.6678424
• LogD (pH = 7.4): -0.029199623
• Log P: 1.4776967
• 摩尔折射率: 85.936 cm^3
• 极化性: 32.36839 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: 0.93
• LOG S: -2.21
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3