8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 751689
• 分子式: C23H32N6O3
• 平均质量: 440.53858
• 单一同位素质量: 440.25358891
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)Cc1ccccn1
• InChI: InChI=1S/C23H32N6O3/c1-18-19(15-26(2)25-18)16-27-12-8-23(9-13-27)21(30)28(17-20-7-4-5-10-24-20)22(31)29(23)11-6-14-32-3/h4-5,7,10,15H,6,8-9,11-14,16-17H2,1-3H3
• InChIKey: OQPKVKYNWCSCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-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): -2.5850067
• LogD (pH = 7.4): -0.7955312
• Log P: 0.1370451
• 摩尔折射率: 132.2803 cm^3
• 极化性: 46.49415 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.84
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7