1-methyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 691492
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC=C)nonc1C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1nonc1C
• InChI: InChI=1S/C17H25N5O3/c1-4-8-21-9-7-17(6-5-14(21)23)12-22(11-10-20(17)3)16(24)15-13(2)18-25-19-15/h4H,1,5-12H2,2-3H3
• InChIKey: KVSXLCKEHRKOII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-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): -2.2676585
• LogD (pH = 7.4): -0.7561266
• Log P: -0.52828926
• 摩尔折射率: 94.3435 cm^3
• 极化性: 35.099518 Å^3
• 极化表面积: 82.78 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: 1.16
• LOG S: -2.72
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 3