7-methyl-2-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 587434
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C12(C(=O)N(CCC2)C)CN(c2ncc(c3nc(no3)C)cc2)CC1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H21N5O2/c1-12-19-15(24-20-12)13-4-5-14(18-10-13)22-9-7-17(11-22)6-3-8-21(2)16(17)23/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: CAGVKQVUOORCRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.874441
• LogD (pH = 7.4): 1.9560366
• Log P: 1.9571879
• 摩尔折射率: 101.5982 cm^3
• 极化性: 34.068542 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.71
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2