7-methyl-2-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 752272
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCc2nc(no2)c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H23N5O3/c1-23-11-2-7-19(18(23)26)8-12-24(13-19)16(25)4-3-15-21-17(22-27-15)14-5-9-20-10-6-14/h5-6,9-10H,2-4,7-8,11-13H2,1H3
• InChIKey: ZENLARMBJGEOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6023492
• LogD (pH = 7.4): 0.6028988
• Log P: 0.6029058
• 摩尔折射率: 109.4908 cm^3
• 极化性: 37.91981 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.67
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4