8-(1-hydroxypropan-2-yl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 485502
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CC(C)C
• InChI: InChI=1S/C22H33N3O4/c1-16(2)13-25-21(28)24(14-18-5-7-19(29-4)8-6-18)20(27)22(25)9-11-23(12-10-22)17(3)15-26/h5-8,16-17,26H,9-15H2,1-4H3
• InChIKey: VNLSZIWRBKWITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-hydroxypropan-2-yl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-hydroxypropan-2-yl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-1-methylethyl)-1-isobutyl-3-(4-methoxybenzyl)-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): -1.2665144
• LogD (pH = 7.4): 0.42491284
• Log P: 1.789663
• 摩尔折射率: 111.8615 cm^3
• 极化性: 43.58311 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.69
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5