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

• ChemBase编号: 375038
• 分子式: C27H42N4O3
• 平均质量: 470.64738
• 单一同位素质量: 470.32569122
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CCCCC1)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)CC1CCCCC1)CCN(C)C
• InChI: InChI=1S/C27H42N4O3/c1-28(2)19-20-30-25(32)27(14-17-29(18-15-27)21-23-7-5-4-6-8-23)31(26(30)33)16-13-22-9-11-24(34-3)12-10-22/h9-12,23H,4-8,13-21H2,1-3H3
• InChIKey: SLOPOQLXZCIHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohexylmethyl)-3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(cyclohexylmethyl)-3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(cyclohexylmethyl)-3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-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): -3.1074421
• LogD (pH = 7.4): -0.40275985
• Log P: 3.240476
• 摩尔折射率: 135.9253 cm^3
• 极化性: 52.960217 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -3.11
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7