8-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 632953
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(noc1CN1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1)C(C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C21H29N5O2/c1-16(2)20-23-18(28-24-20)13-25-11-5-8-21(14-25)9-7-19(27)26(15-21)12-17-6-3-4-10-22-17/h3-4,6,10,16H,5,7-9,11-15H2,1-2H3
• InChIKey: UYABWNWYYXHZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-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): 0.9241521
• LogD (pH = 7.4): 2.2346017
• Log P: 2.3547328
• 摩尔折射率: 107.3112 cm^3
• 极化性: 41.119087 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: 1.38
• LOG S: -1.87
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5