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

• ChemBase编号: 822759
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Oc1ccc(cc1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H27N3O3/c1-27-25(32)29(18-20-6-9-21-4-2-3-5-22(21)16-20)24(31)26(27)12-14-28(15-13-26)17-19-7-10-23(30)11-8-19/h2-11,16,30H,12-15,17-18H2,1H3
• InChIKey: VOTXBYPISNBFNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.538876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49429333
• LogD (pH = 7.4): 2.2380245
• Log P: 3.1408105
• 摩尔折射率: 123.9867 cm^3
• 极化性: 48.93762 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 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: -4.97
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4