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

• ChemBase编号: 543248
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1c(noc1CC(C)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H33N5O2/c1-5-24-9-8-19(7-6-18(24)25)14-23(11-10-22(19)4)13-16-20-17(26-21-16)12-15(2)3/h15H,5-14H2,1-4H3
• InChIKey: MRBYBPSPSYZKCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-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): -1.4306891
• LogD (pH = 7.4): 0.35746443
• Log P: 1.3921862
• 摩尔折射率: 103.3542 cm^3
• 极化性: 39.478146 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.32
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5