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

• ChemBase编号: 502910
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)C)CCc1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-24-22(29)26(13-10-18-6-3-2-4-7-18)21(28)23(24)11-14-25(15-12-23)17-19-8-5-9-20(27)16-19/h2-9,16,27H,10-15,17H2,1H3
• InChIKey: CJXGEUWHIQHCQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.457454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0741479E-4
• LogD (pH = 7.4): 1.7680407
• Log P: 2.4673479
• 摩尔折射率: 112.2915 cm^3
• 极化性: 43.265846 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.33
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5