3-[3-(dimethylamino)propyl]-8-(2,2-dimethylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 720669
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCc1ccccc1)C
• InChI: InChI=1S/C25H40N4O2/c1-24(2,3)20-27-18-13-25(14-19-27)22(30)28(16-9-15-26(4)5)23(31)29(25)17-12-21-10-7-6-8-11-21/h6-8,10-11H,9,12-20H2,1-5H3
• InChIKey: FQERLWKZUXNCMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-(2,2-dimethylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-(2,2-dimethylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-8-(2,2-dimethylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7090511
• LogD (pH = 7.4): -0.9036096
• Log P: 2.9661276
• 摩尔折射率: 126.7248 cm^3
• 极化性: 49.334957 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -2.97
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 8