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

• ChemBase编号: 690153
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: n1c(noc1c1ccccc1)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C23H25N5O2/c29-20-8-9-23(17-28(20)16-18-5-4-12-24-15-18)10-13-27(14-11-23)22-25-21(30-26-22)19-6-2-1-3-7-19/h1-7,12,15H,8-11,13-14,16-17H2
• InChIKey: LZFCQGBMTDCHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-phenyl-1,2,4-oxadiazol-3-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-phenyl-1,2,4-oxadiazol-3-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-phenyl-1,2,4-oxadiazol-3-yl)-2-(pyridin-3-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): 2.78194
• LogD (pH = 7.4): 2.8532062
• Log P: 2.8542156
• 摩尔折射率: 125.7681 cm^3
• 极化性: 43.707737 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: 1.86
• LOG S: -2.43
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4