3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 533961
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-2-17-14-18(28-23-17)15-24-19(26)21(9-11-22-12-10-21)25(20(24)27)13-8-16-6-4-3-5-7-16/h3-7,14,22H,2,8-13,15H2,1H3
• InChIKey: LNKFZAMBDNYDAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(3-ethylisoxazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4962212
• LogD (pH = 7.4): -0.79849416
• Log P: 1.723097
• 摩尔折射率: 105.5538 cm^3
• 极化性: 40.423424 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.74
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6