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

• ChemBase编号: 591516
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC2(CC1)N(CC)C(=O)N(C2=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31N3O4/c1-4-28-24(30)27(18-20-6-5-7-22(16-20)32-3)23(29)25(28)12-14-26(15-13-25)17-19-8-10-21(31-2)11-9-19/h5-11,16H,4,12-15,17-18H2,1-3H3
• InChIKey: PAQRZKLWBXNHQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11001688
• LogD (pH = 7.4): 1.6456956
• Log P: 2.7424965
• 摩尔折射率: 123.2306 cm^3
• 极化性: 47.696507 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.33
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4