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

• ChemBase编号: 434477
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(noc1C)CN1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1
• Canonical SMILES: Cc1onc(n1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H25N5O2/c1-15-21-17(22-26-15)12-23-10-4-7-19(13-23)8-6-18(25)24(14-19)11-16-5-2-3-9-20-16/h2-3,5,9H,4,6-8,10-14H2,1H3
• InChIKey: ZWTXJTOJMNVHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methyl-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-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-pyridinylmethyl)-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): 0.32888988
• LogD (pH = 7.4): 1.1387315
• Log P: 1.1691014
• 摩尔折射率: 98.1098 cm^3
• 极化性: 37.445606 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: 6
• 质子供体: 0
• Log P: 0.5
• LOG S: -0.92
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4