9-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 846226
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3ccncc3)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C22H28N4O3/c1-2-18-15-19(29-24-18)21(28)25-13-8-22(9-14-25)7-3-20(27)26(16-22)12-6-17-4-10-23-11-5-17/h4-5,10-11,15H,2-3,6-9,12-14,16H2,1H3
• InChIKey: MLJIFXIXHWTLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-ethylisoxazol-5-yl)carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95140254
• LogD (pH = 7.4): 1.0659598
• Log P: 1.067696
• 摩尔折射率: 109.8405 cm^3
• 极化性: 41.4886 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.09
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5