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

• ChemBase编号: 563531
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)Cc1ccccc1
• InChI: InChI=1S/C23H31N5O3/c1-25-16-20(15-24-25)17-26-12-9-23(10-13-26)21(29)27(18-19-7-4-3-5-8-19)22(30)28(23)11-6-14-31-2/h3-5,7-8,15-16H,6,9-14,17-18H2,1-2H3
• InChIKey: PYOCGNFHRBCXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-(3-methoxypropyl)-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-(3-methoxypropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-(3-methoxypropyl)-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): -1.3812757
• LogD (pH = 7.4): 0.38830897
• Log P: 1.1418755
• 摩尔折射率: 130.3679 cm^3
• 极化性: 45.61633 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -3.01
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7