3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}urea

• ChemBase编号: 777697
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c1(nnn(c1)CC)NC(=O)NCC1OC2(CCN(CC=C(C)C)CC2)CC1
• Canonical SMILES: CCn1nnc(c1)NC(=O)NCC1CCC2(O1)CCN(CC2)CC=C(C)C
• InChI: InChI=1S/C19H32N6O2/c1-4-25-14-17(22-23-25)21-18(26)20-13-16-5-7-19(27-16)8-11-24(12-9-19)10-6-15(2)3/h6,14,16H,4-5,7-13H2,1-3H3,(H2,20,21,26)
• InChIKey: LVBVGGIWEBNAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}urea
• IUPAC传统名: 3-(1-ethyl-1,2,3-triazol-4-yl)-1-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}urea
• 别名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-N'-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 10.9251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3475988
• LogD (pH = 7.4): 0.26639888
• Log P: 1.7455827
• 摩尔折射率: 119.5305 cm^3
• 极化性: 40.362324 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.62
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6