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

• ChemBase编号: 692849
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)Cn2cncc2)CC3)c(onc1C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)Cn1ccnc1
• InChI: InChI=1S/C19H25N5O3/c1-14-16(15(2)27-21-14)10-24-12-19(9-17(24)25)3-6-23(7-4-19)18(26)11-22-8-5-20-13-22/h5,8,13H,3-4,6-7,9-12H2,1-2H3
• InChIKey: JMMCRUMAGGRDKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4670836
• LogD (pH = 7.4): -1.002608
• Log P: -0.9432306
• 摩尔折射率: 99.9666 cm^3
• 极化性: 37.529156 Å^3
• 极化表面积: 84.47 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: 0
• Log P: -0.15
• LOG S: -3.09
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4