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

• ChemBase编号: 495651
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)noc(c1)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C15H21N3O3/c1-3-6-18-12-5-4-11(14(18)19)8-17(9-12)15(20)13-7-10(2)21-16-13/h7,11-12H,3-6,8-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: PVQMFRIEJSEPBD-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.85819507
• LogD (pH = 7.4): 0.85819536
• Log P: 0.85819536
• 摩尔折射率: 77.9668 cm^3
• 极化性: 29.159056 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.23
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3