8-[(3-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 325175
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCC(C)C)C(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)C(C)C)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)8-11-24-21(28)25(17(3)4)20(27)22(24)9-12-23(13-10-22)15-18-6-5-7-19(26)14-18/h5-7,14,16-17,26H,8-13,15H2,1-4H3
• InChIKey: WYROPKTXHDNYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-3-isopropyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-hydroxybenzyl)-3-isopropyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.453719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40788952
• LogD (pH = 7.4): 2.1765394
• Log P: 2.8453374
• 摩尔折射率: 110.5135 cm^3
• 极化性: 42.881096 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: 2.98
• LOG S: -4.0
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4