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

• ChemBase编号: 561586
• 分子式: C25H36N6O2
• 平均质量: 452.59234
• 单一同位素质量: 452.28997442
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cnn(c1)C)CCc1ccccc1)C
• InChI: InChI=1S/C25H36N6O2/c1-27(2)13-7-14-30-23(32)25(31(24(30)33)15-10-21-8-5-4-6-9-21)11-16-29(17-12-25)20-22-18-26-28(3)19-22/h4-6,8-9,18-19H,7,10-17,20H2,1-3H3
• InChIKey: GHPAUJLLAVBPEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-8-[(1-methyl-1H-pyrazol-4-yl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.3504863
• LogD (pH = 7.4): -1.1490295
• Log P: 1.4961567
• 摩尔折射率: 142.0985 cm^3
• 极化性: 50.12475 Å^3
• 极化表面积: 64.92 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: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.16
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 8