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

• ChemBase编号: 450600
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1)O)C
• InChI: InChI=1S/C23H27N3O4/c1-24-22(29)26(16-17-6-8-20(30-2)9-7-17)21(28)23(24)10-12-25(13-11-23)15-18-4-3-5-19(27)14-18/h3-9,14,27H,10-13,15-16H2,1-2H3
• InChIKey: PHBSNMBQDHZGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-hydroxybenzyl)-3-(4-methoxybenzyl)-1-methyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44612494
• LogD (pH = 7.4): 1.3217083
• Log P: 2.0210154
• 摩尔折射率: 113.9997 cm^3
• 极化性: 43.94589 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.63
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4