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

• ChemBase编号: 752119
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C20H29N3O4/c1-21-12-9-20(10-13-21)18(24)22(14-15-26-2)19(25)23(20)11-8-16-4-6-17(27-3)7-5-16/h4-7H,8-15H2,1-3H3
• InChIKey: IMKFFTKHRXARSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-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): -1.9348632
• LogD (pH = 7.4): -0.21768743
• Log P: 1.0605725
• 摩尔折射率: 103.2047 cm^3
• 极化性: 39.981503 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: 1.16
• LOG S: -1.63
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5