8-(1-hydroxypropan-2-yl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 571479
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CO)C)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O4/c1-17(16-25)22-12-9-21(10-13-22)19(26)23(20(27)24(21)14-15-28-2)11-8-18-6-4-3-5-7-18/h3-7,17,25H,8-16H2,1-2H3
• InChIKey: UKIZZWWGSUUQPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-hydroxypropan-2-yl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-hydroxypropan-2-yl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-1-methylethyl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.12156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1114602
• LogD (pH = 7.4): -0.4200326
• Log P: 0.94471675
• 摩尔折射率: 107.4526 cm^3
• 极化性: 41.76413 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.75
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7