(1S,5R)-6-(2-methoxyethyl)-3-(5-methyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 429055
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)noc(c1)C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C15H21N3O4/c1-10-7-13(16-22-10)15(20)17-8-11-3-4-12(9-17)18(14(11)19)5-6-21-2/h7,11-12H,3-6,8-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: SNRVNRDKXINJJV-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(5-methyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(5-methyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(5-methyl-3-isoxazolyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06811063
• LogD (pH = 7.4): -0.06811047
• Log P: -0.068110466
• 摩尔折射率: 79.7377 cm^3
• 极化性: 29.899298 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: -1.52
• LOG S: -1.45
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4