9-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 725815
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(on1)CC)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C19H25N5O2/c1-2-16-21-18(22-26-16)23-11-7-19(8-12-23)6-3-17(25)24(14-19)13-15-4-9-20-10-5-15/h4-5,9-10H,2-3,6-8,11-14H2,1H3
• InChIKey: DOTPILGKOFGQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5434408
• LogD (pH = 7.4): 1.6514264
• Log P: 1.653046
• 摩尔折射率: 99.7341 cm^3
• 极化性: 37.062057 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -1.98
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4