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

• ChemBase编号: 672299
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c(onc1CN1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1)C1CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C21H27N5O2/c27-19-7-9-21(15-26(19)12-17-4-1-2-10-22-17)8-3-11-25(14-21)13-18-23-20(28-24-18)16-5-6-16/h1-2,4,10,16H,3,5-9,11-15H2
• InChIKey: KWWXAAONQCHXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-cyclopropyl-1,2,4-oxadiazol-3-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): 1.1130477
• LogD (pH = 7.4): 1.8590044
• Log P: 1.8842984
• 摩尔折射率: 105.509 cm^3
• 极化性: 40.396935 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: 0.48
• LOG S: -1.09
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5