(1R,5R)-N,N-dimethyl-6-(3-phenyl-1,2-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 652320
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)cc(no1)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1onc(c1)c1ccccc1)N(C)C
• InChI: InChI=1S/C20H24N4O3/c1-22(2)20(26)23-11-14-8-9-16(13-23)24(12-14)19(25)18-10-17(21-27-18)15-6-4-3-5-7-15/h3-7,10,14,16H,8-9,11-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: QTYWPYMAJNWKIZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(3-phenyl-1,2-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(3-phenyl-1,2-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(3-phenyl-5-isoxazolyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3467666
• LogD (pH = 7.4): 1.3467671
• Log P: 1.3467671
• 摩尔折射率: 101.6263 cm^3
• 极化性: 39.413815 Å^3
• 极化表面积: 69.89 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: 0.26
• LOG S: -3.42
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2