(1S,6R)-3-methyl-9-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 853827
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(C(=O)N2[C@@H]3CN(CC[C@H]2CC3)C)nnc(o1)CCC
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1[C@H]2CCN(C[C@@H]1CC2)C
• InChI: InChI=1S/C14H22N4O2/c1-3-4-12-15-16-13(20-12)14(19)18-10-5-6-11(18)9-17(2)8-7-10/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1
• InChIKey: XULXBGWUWCEYKR-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-methyl-9-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-methyl-9-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9433752
• LogD (pH = 7.4): -0.21324682
• Log P: 0.330803
• 摩尔折射率: 76.7981 cm^3
• 极化性: 28.578165 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.82
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3