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

• ChemBase编号: 392698
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCCC1)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H35N3O4/c1-30-17-5-14-27-23(29)26(18-19-8-10-21(31-2)11-9-19)22(28)24(27)12-15-25(16-13-24)20-6-3-4-7-20/h8-11,20H,3-7,12-18H2,1-2H3
• InChIKey: QYRKWKUXUFYSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopentyl-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-cyclopentyl-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-cyclopentyl-3-(4-methoxybenzyl)-1-(3-methoxypropyl)-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): -1.2195618
• LogD (pH = 7.4): -0.0059586223
• Log P: 2.1865728
• 摩尔折射率: 119.7283 cm^3
• 极化性: 46.60785 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.19
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6