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

• ChemBase编号: 430901
• 分子式: C26H38N6O2
• 平均质量: 466.61892
• 单一同位素质量: 466.30562449
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(nc1C)C)CCc1ccccc1)C
• InChI: InChI=1S/C26H38N6O2/c1-21-23(19-29(4)27-21)20-30-17-12-26(13-18-30)24(33)31(15-8-14-28(2)3)25(34)32(26)16-11-22-9-6-5-7-10-22/h5-7,9-10,19H,8,11-18,20H2,1-4H3
• InChIKey: ZIFCSUKLGQQYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-8-[(1,3-dimethyl-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): -4.400933
• LogD (pH = 7.4): -1.1964495
• Log P: 1.6275269
• 摩尔折射率: 146.69 cm^3
• 极化性: 51.885826 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: 1.95
• LOG S: -3.32
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 8