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

• ChemBase编号: 862535
• 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)Cc1cc(OC)ccc1)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C25H31N3O4/c1-26-23(29)25(28(24(26)30)14-11-19-7-9-21(31-2)10-8-19)12-15-27(16-13-25)18-20-5-4-6-22(17-20)32-3/h4-10,17H,11-16,18H2,1-3H3
• InChIKey: XMXCLQXSRDRXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-8-[(3-methoxyphenyl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-8-[(3-methoxyphenyl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-methoxybenzyl)-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-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): -0.18130338
• LogD (pH = 7.4): 1.5738287
• Log P: 2.6743498
• 摩尔折射率: 123.237 cm^3
• 极化性: 47.698635 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: 2.76
• LOG S: -3.34
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5