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

• ChemBase编号: 620280
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCc1ccccc1)C(C)C
• Canonical SMILES: OCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)C(C)C)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)24-19(26)21(10-13-22(14-11-21)17(3)15-25)23(20(24)27)12-9-18-7-5-4-6-8-18/h4-8,16-17,25H,9-15H2,1-3H3
• InChIKey: JRTRVFKOCOMHGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-hydroxypropan-2-yl)-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-hydroxypropan-2-yl)-3-isopropyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-1-methylethyl)-3-isopropyl-1-(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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2911022
• LogD (pH = 7.4): 0.40032512
• Log P: 1.7650752
• 摩尔折射率: 105.5765 cm^3
• 极化性: 41.05884 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.96
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5