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

• ChemBase编号: 459033
• 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)Cc1cc(O)ccc1)CCc1ccccc1)C(C)C
• Canonical SMILES: Oc1cccc(c1)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)14-11-20-7-4-3-5-8-20)12-15-26(16-13-25)18-21-9-6-10-22(29)17-21/h3-10,17,19,29H,11-16,18H2,1-2H3
• InChIKey: YFOGBHAXQISYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-1-(2-phenylethyl)-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-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-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: 9.453719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81010586
• LogD (pH = 7.4): 2.5787556
• Log P: 3.2475536
• 摩尔折射率: 121.4589 cm^3
• 极化性: 46.949417 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