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

• ChemBase编号: 405428
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(onc4C)C)C[C@@H](C2)CC3)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H26N4O3/c1-4-17-18(20-11-25-17)19(24)23-8-14-5-6-15(23)9-22(7-14)10-16-12(2)21-26-13(16)3/h11,14-15H,4-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: JXSSDOCNPNEFRK-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9938198
• LogD (pH = 7.4): 0.7025473
• Log P: 1.1582195
• 摩尔折射率: 98.6082 cm^3
• 极化性: 36.711693 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.38
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4