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

• ChemBase编号: 716115
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)cc(no1)CC(C)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C18H27N3O3/c1-4-7-21-15-6-5-13(17(21)22)10-20(11-15)18(23)16-9-14(19-24-16)8-12(2)3/h9,12-13,15H,4-8,10-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: JTHUWOOMNAXDLT-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-isobutyl-5-isoxazolyl)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): 1.7562776
• LogD (pH = 7.4): 1.7562786
• Log P: 1.7562786
• 摩尔折射率: 91.4346 cm^3
• 极化性: 34.648968 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.26
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5