1,9-dimethyl-4-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 643803
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(noc1CN1CC2(N(CC1)C)CCN(C(=O)CC2)C)c1c(C)cccc1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H29N5O2/c1-16-6-4-5-7-17(16)20-22-18(28-23-20)14-26-13-12-25(3)21(15-26)9-8-19(27)24(2)11-10-21/h4-7H,8-15H2,1-3H3
• InChIKey: MDAIKYSNAUUYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.78118044
• LogD (pH = 7.4): 1.0090859
• Log P: 2.0084085
• 摩尔折射率: 120.657 cm^3
• 极化性: 42.379635 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.34
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3