7-(cyclopropylmethyl)-2-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 527954
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(=O)n(c1)C)CC1CC1
• InChI: InChI=1S/C19H25N3O3/c1-20-12-15(5-6-16(20)23)17(24)22-10-8-19(13-22)7-2-9-21(18(19)25)11-14-3-4-14/h5-6,12,14H,2-4,7-11,13H2,1H3
• InChIKey: VQOIDLGSSMCWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(1-methyl-6-oxopyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-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): 0.04848494
• LogD (pH = 7.4): 0.048487637
• Log P: 0.04848767
• 摩尔折射率: 95.1117 cm^3
• 极化性: 35.978806 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.88
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3