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

• ChemBase编号: 371622
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCC1)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCC1)CCN(C)C
• InChI: InChI=1S/C24H36N4O3/c1-25(2)17-18-27-22(29)24(12-15-26(16-13-24)20-5-4-6-20)28(23(27)30)14-11-19-7-9-21(31-3)10-8-19/h7-10,20H,4-6,11-18H2,1-3H3
• InChIKey: OGEPBRHZOYCDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclobutyl-3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-cyclobutyl-3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-cyclobutyl-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): -4.1211
• LogD (pH = 7.4): -0.84917146
• Log P: 2.0363257
• 摩尔折射率: 121.9925 cm^3
• 极化性: 47.436535 Å^3
• 极化表面积: 56.33 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: -2.25
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6