7-(cyclopropylmethyl)-2-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 688893
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCc2c(onc2C)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCc1c(C)noc1C
• InChI: InChI=1S/C20H29N3O3/c1-14-17(15(2)26-21-14)6-7-18(24)23-11-9-20(13-23)8-3-10-22(19(20)25)12-16-4-5-16/h16H,3-13H2,1-2H3
• InChIKey: ZDPXMMDHYCLMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1238801
• LogD (pH = 7.4): 1.1239347
• Log P: 1.1239355
• 摩尔折射率: 99.3203 cm^3
• 极化性: 37.723248 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.27
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5