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

• ChemBase编号: 556266
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nnc(o1)CN1CCC2(CN(C(=O)CC2)CCO)CC1)c1cnccc1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2nnc(o2)c2cccnc2)CCC1=O
• InChI: InChI=1S/C19H25N5O3/c25-11-10-24-14-19(4-3-17(24)26)5-8-23(9-6-19)13-16-21-22-18(27-16)15-2-1-7-20-12-15/h1-2,7,12,25H,3-6,8-11,13-14H2
• InChIKey: PWQUZVNNHLTHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0851538
• LogD (pH = 7.4): -1.4202421
• Log P: -1.0292121
• 摩尔折射率: 111.2524 cm^3
• 极化性: 38.84415 Å^3
• 极化表面积: 95.59 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: 7
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.63
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5