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

• ChemBase编号: 366626
• 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)C1CCCCC1)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H35N3O4/c1-30-16-15-27-23(29)26(18-19-7-6-10-21(17-19)31-2)22(28)24(27)11-13-25(14-12-24)20-8-4-3-5-9-20/h6-7,10,17,20H,3-5,8-9,11-16,18H2,1-2H3
• InChIKey: PSTLEDRJLCNEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclohexyl-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-cyclohexyl-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-cyclohexyl-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-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): -0.8729959
• LogD (pH = 7.4): 0.15424322
• Log P: 2.5711818
• 摩尔折射率: 119.4639 cm^3
• 极化性: 46.607883 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: 2.72
• LOG S: -3.27
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5