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

• ChemBase编号: 548154
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncon1)CC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)Cc1ncon1
• InChI: InChI=1S/C18H23N5O2/c24-17-3-4-18(13-23(17)11-15-2-1-7-19-10-15)5-8-22(9-6-18)12-16-20-14-25-21-16/h1-2,7,10,14H,3-6,8-9,11-13H2
• InChIKey: VHPQWTGCCKWDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1,2,4-oxadiazol-3-ylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1,2,4-oxadiazol-3-ylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(1,2,4-oxadiazol-3-ylmethyl)-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): -0.32566974
• LogD (pH = 7.4): 0.5906131
• Log P: 0.6261849
• 摩尔折射率: 94.3453 cm^3
• 极化性: 35.685482 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: 0.12
• LOG S: -1.8
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4