3-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 680000
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c(noc1CCC(=O)N1CCC2(CC1)CCC(=O)NCC2)c1ccncc1
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H25N5O3/c26-16-3-6-20(7-12-22-16)8-13-25(14-9-20)18(27)2-1-17-23-19(24-28-17)15-4-10-21-11-5-15/h4-5,10-11H,1-3,6-9,12-14H2,(H,22,26)
• InChIKey: HEVPRITWCONLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.394251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6038398
• LogD (pH = 7.4): 0.6043892
• Log P: 0.6043962
• 摩尔折射率: 113.8983 cm^3
• 极化性: 39.754154 Å^3
• 极化表面积: 101.22 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: 1
• Log P: 0.21
• LOG S: -3.48
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4