8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 714071
• 分子式: C26H38N6O3
• 平均质量: 482.61832
• 单一同位素质量: 482.30053911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1C)C)CCN(C)C
• InChI: InChI=1S/C26H38N6O3/c1-20-22(18-27-29(20)4)19-30-14-11-26(12-15-30)24(33)31(17-16-28(2)3)25(34)32(26)13-10-21-6-8-23(35-5)9-7-21/h6-9,18H,10-17,19H2,1-5H3
• InChIKey: YVFMLVFINSDLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.1457825
• LogD (pH = 7.4): -0.62756467
• Log P: 1.4780871
• 摩尔折射率: 148.846 cm^3
• 极化性: 52.568874 Å^3
• 极化表面积: 74.15 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: 7
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.68
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 7