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

• ChemBase编号: 353316
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)CCn2c(=O)cccc2C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H29N3O3/c1-15(2)22-11-5-9-20(19(22)26)10-13-21(14-20)17(24)8-12-23-16(3)6-4-7-18(23)25/h4,6-7,15H,5,8-14H2,1-3H3
• InChIKey: DCGRXKKBDGYRFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[3-(6-methyl-2-oxopyridin-1(2H)-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): 0.5233076
• LogD (pH = 7.4): 0.5233083
• Log P: 0.5233083
• 摩尔折射率: 102.941 cm^3
• 极化性: 38.5362 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.82
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4