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

• ChemBase编号: 700848
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)CCn2c(=O)cccc2C)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H29N3O3/c1-3-11-21-12-5-9-20(19(21)26)10-14-22(15-20)17(24)8-13-23-16(2)6-4-7-18(23)25/h4,6-7H,3,5,8-15H2,1-2H3
• InChIKey: RBEMJSZXEORFTH-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-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]-7-propyl-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): 0.6292549
• LogD (pH = 7.4): 0.6292556
• Log P: 0.62925565
• 摩尔折射率: 103.0462 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.97
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5