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

• ChemBase编号: 521282
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(noc1C(C)C)CN1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C21H29N5O2/c1-16(2)20-23-18(24-28-20)14-25-11-8-21(9-12-25)7-6-19(27)26(15-21)13-17-5-3-4-10-22-17/h3-5,10,16H,6-9,11-15H2,1-2H3
• InChIKey: GMHLJAYPLIGUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-2-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): 1.3086216
• LogD (pH = 7.4): 2.1737113
• Log P: 2.2087932
• 摩尔折射率: 107.4652 cm^3
• 极化性: 41.11946 Å^3
• 极化表面积: 75.36 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: 1.25
• LOG S: -1.76
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5