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

• ChemBase编号: 572537
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nc(on1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C)c1occc1
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H27N5O3/c1-3-9-25-10-8-20(7-6-18(25)26)15-24(12-11-23(20)2)14-17-21-19(22-28-17)16-5-4-13-27-16/h3-5,13H,1,6-12,14-15H2,2H3
• InChIKey: WJULYYBCJXVYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-{[3-(2-furyl)-1,2,4-oxadiazol-5-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): -1.4514993
• LogD (pH = 7.4): 0.3400969
• Log P: 1.2950455
• 摩尔折射率: 117.1694 cm^3
• 极化性: 40.957108 Å^3
• 极化表面积: 78.85 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: 7
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.64
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 5