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

• ChemBase编号: 613536
• 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)c2cc(=O)n(cc2)CC)CC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H27N3O3/c1-2-21-10-6-16(12-17(21)24)18(25)23-11-8-20(14-23)7-3-9-22(19(20)26)13-15-4-5-15/h6,10,12,15H,2-5,7-9,11,13-14H2,1H3
• InChIKey: MHBXEVCXPHNABG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(1-ethyl-2-oxopyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-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): 0.40529332
• LogD (pH = 7.4): 0.4052956
• Log P: 0.4052956
• 摩尔折射率: 99.8603 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.12
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4