(1R,5R)-6-(2-methoxyethyl)-3-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 472950
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)noc(c1)C(C)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H27N3O3/c1-12(2)16-8-15(18-23-16)17(21)20-10-13-4-5-14(11-20)19(9-13)6-7-22-3/h8,12-14H,4-7,9-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: CEDVHHSRNWIQAV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(5-isopropyl-1,2-oxazole-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(5-isopropylisoxazol-3-yl)carbonyl]-6-(2-methoxyethyl)-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): -0.93776023
• LogD (pH = 7.4): 0.8197777
• Log P: 1.4789207
• 摩尔折射率: 89.0601 cm^3
• 极化性: 33.80784 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.93
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5