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

• ChemBase编号: 645453
• 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)C)C
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O3/c1-18-16-22(2,29-24-18)21(28)25-14-11-23(12-15-25)10-8-20(27)26(17-23)13-9-19-6-4-3-5-7-19/h3-7H,8-17H2,1-2H3
• InChIKey: TZZRENDGHVKUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3,5-dimethyl-4H-1,2-oxazole-5-carbonyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)carbonyl]-2-(2-phenylethyl)-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): 2.0788748
• LogD (pH = 7.4): 2.092676
• Log P: 2.0928547
• 摩尔折射率: 111.3276 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.92
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4