2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 696763
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2nnc(o2)C)CC3)c(onc1C)C
• Canonical SMILES: Cc1nnc(o1)CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H25N5O3/c1-12-15(13(2)26-21-12)9-23-11-18(8-17(23)24)4-6-22(7-5-18)10-16-20-19-14(3)25-16/h4-11H2,1-3H3
• InChIKey: UMGUVNMZNNLIPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5983832
• LogD (pH = 7.4): -1.205948
• Log P: -1.0477618
• 摩尔折射率: 97.6509 cm^3
• 极化性: 36.07372 Å^3
• 极化表面积: 88.5 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: 7
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.18
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 4