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

• ChemBase编号: 745089
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29N3O4/c1-3-27-23(30)26(17-19-7-5-9-21(15-19)31-2)22(29)24(27)10-12-25(13-11-24)16-18-6-4-8-20(28)14-18/h4-9,14-15,28H,3,10-13,16-17H2,1-2H3
• InChIKey: GTPXZYIEQAHDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(3-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(3-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(3-hydroxybenzyl)-3-(3-methoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.052801866
• LogD (pH = 7.4): 1.715848
• Log P: 2.384646
• 摩尔折射率: 118.7483 cm^3
• 极化性: 45.785297 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.85
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4