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

• ChemBase编号: 314991
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1)O)CCC(C)C
• InChI: InChI=1S/C27H35N3O4/c1-20(2)10-13-30-26(33)29(19-22-7-5-9-24(17-22)34-3)25(32)27(30)11-14-28(15-12-27)18-21-6-4-8-23(31)16-21/h4-9,16-17,20,31H,10-15,18-19H2,1-3H3
• InChIKey: FBPLVMOXCRZPCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.2013084
• LogD (pH = 7.4): 2.969958
• Log P: 3.6387563
• 摩尔折射率: 132.4219 cm^3
• 极化性: 51.306374 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.453719
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 3.83
• LOG S: -4.72
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1