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

• ChemBase编号: 674372
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)noc(c1)C(C)C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H25N3O4/c1-11(2)15-8-14(18-24-15)17(22)19-9-12-4-5-13(10-19)20(16(12)21)6-7-23-3/h8,11-13H,4-7,9-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: VCUDYXYIUAXIPC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-isopropyl-1,2-oxazole-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-isopropylisoxazol-3-yl)carbonyl]-6-(2-methoxyethyl)-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): 0.8193846
• LogD (pH = 7.4): 0.81938475
• Log P: 0.81938475
• 摩尔折射率: 88.7333 cm^3
• 极化性: 33.55075 Å^3
• 极化表面积: 75.88 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: -0.64
• LOG S: -2.41
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5