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

• ChemBase编号: 738419
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(noc1CCC(=O)N1CCC2(CCC1)CCNCC2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CCC(=O)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C22H30N4O2/c1-17-4-2-5-18(16-17)21-24-19(28-25-21)6-7-20(27)26-14-3-8-22(11-15-26)9-12-23-13-10-22/h2,4-5,16,23H,3,6-15H2,1H3
• InChIKey: XHPKVPWPAMZWJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.19
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.3077722
• LogD (pH = 7.4): 0.25108427
• Log P: 3.0465477
• 摩尔折射率: 121.0729 cm^3
• 极化性: 42.6948 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4