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

• ChemBase编号: 649271
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3ccccc3)CC2)ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O3/c1-2-19-16-20(29-24-19)22(28)25-14-11-23(12-15-25)10-8-21(27)26(17-23)13-9-18-6-4-3-5-7-18/h3-7,20H,2,8-17H2,1H3
• InChIKey: ZEVPKODZSKBXOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.39183
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.348008
• LogD (pH = 7.4): 2.3604636
• Log P: 2.3606248
• 摩尔折射率: 111.2412 cm^3
• 极化性: 43.28891 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.91
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 5