2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 581049
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2ncc[nH]2)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)Cc1[nH]ccn1
• InChI: InChI=1S/C18H25N5O2/c1-13-15(14(2)25-21-13)10-23-12-18(9-17(23)24)3-7-22(8-4-18)11-16-19-5-6-20-16/h5-6H,3-4,7-12H2,1-2H3,(H,19,20)
• InChIKey: MVVRTZZYFOSGTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7463927
• LogD (pH = 7.4): -0.45020843
• Log P: -0.2707363
• 摩尔折射率: 95.2394 cm^3
• 极化性: 35.9605 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.25
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4