7-(cyclopropylmethyl)-2-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 591750
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCn2c(=O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCn1ccccc1=O
• InChI: InChI=1S/C20H27N3O3/c24-17-4-1-2-10-21(17)12-7-18(25)23-13-9-20(15-23)8-3-11-22(19(20)26)14-16-5-6-16/h1-2,4,10,16H,3,5-9,11-15H2
• InChIKey: PCZZSRNQFOXVPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[3-(2-oxopyridin-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[3-(2-oxo-1(2H)-pyridinyl)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): 0.32842842
• LogD (pH = 7.4): 0.32842982
• Log P: 0.32842985
• 摩尔折射率: 99.8965 cm^3
• 极化性: 37.8146 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.31
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5