7-(cyclopropylmethyl)-2-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 419119
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1c(C)cc([nH]c1=O)C)CC1CC1
• InChI: InChI=1S/C20H27N3O3/c1-13-10-14(2)21-17(24)16(13)18(25)23-9-7-20(12-23)6-3-8-22(19(20)26)11-15-4-5-15/h10,15H,3-9,11-12H2,1-2H3,(H,21,24)
• InChIKey: MRAAJDXDEJJLCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.033956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42243186
• LogD (pH = 7.4): 0.4223454
• Log P: 0.4224348
• 摩尔折射率: 100.3912 cm^3
• 极化性: 37.8146 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.67
• LOG S: -2.38
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3