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

• ChemBase编号: 768907
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)N(C2(C1=O)CCN(CC2)C)CCc1ccccc1)C
• InChI: InChI=1S/C21H32N4O2/c1-22(2)13-7-14-24-19(26)21(11-16-23(3)17-12-21)25(20(24)27)15-10-18-8-5-4-6-9-18/h4-6,8-9H,7,10-17H2,1-3H3
• InChIKey: AGKOPWLJYVMDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-methyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-methyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-8-methyl-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): -4.9751043
• LogD (pH = 7.4): -1.826056
• Log P: 1.3438236
• 摩尔折射率: 108.5825 cm^3
• 极化性: 41.96366 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.59
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6