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

• ChemBase编号: 779218
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CCc1ccccc1)C(C)C
• Canonical SMILES: Oc1ccc(cc1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)C(C)C
• InChI: InChI=1S/C25H31N3O3/c1-19(2)28-23(30)25(27(24(28)31)15-12-20-6-4-3-5-7-20)13-16-26(17-14-25)18-21-8-10-22(29)11-9-21/h3-11,19,29H,12-18H2,1-2H3
• InChIKey: NNUHDZLTNDQLHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.534424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5995548
• LogD (pH = 7.4): 2.3501253
• Log P: 3.223717
• 摩尔折射率: 121.4589 cm^3
• 极化性: 46.949387 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: 3.1
• LOG S: -4.86
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5