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

• ChemBase编号: 580231
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(onc4C)C)C[C@@H](C2)CC3)noc(c1)C(C)C
• Canonical SMILES: CC(c1onc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H28N4O3/c1-12(2)19-7-18(22-27-19)20(25)24-9-15-5-6-16(24)10-23(8-15)11-17-13(3)21-26-14(17)4/h7,12,15-16H,5-6,8-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: OEIODWVYMCTECI-JKSUJKDBSA-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-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(5-isopropyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(5-isopropyl-3-isoxazolyl)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): -0.23093972
• LogD (pH = 7.4): 1.47304
• Log P: 1.9458462
• 摩尔折射率: 103.8124 cm^3
• 极化性: 38.54694 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: 0.61
• LOG S: -2.44
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4