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

• ChemBase编号: 478060
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)C
• InChI: InChI=1S/C23H28N4O3/c1-25-21(28)23(10-14-26(15-11-23)17-19-4-3-12-24-16-19)27(22(25)29)13-9-18-5-7-20(30-2)8-6-18/h3-8,12,16H,9-11,13-15,17H2,1-2H3
• InChIKey: CGELOMVRNGJJIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(3-pyridinylmethyl)-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): -1.0129619
• LogD (pH = 7.4): 0.76154816
• Log P: 1.6143486
• 摩尔折射率: 114.6169 cm^3
• 极化性: 44.283092 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 1.35
• LOG S: -2.62
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5