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

• ChemBase编号: 774599
• 分子式: C22H30N6O3
• 平均质量: 426.512
• 单一同位素质量: 426.23793885
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)Cc1ccccn1
• InChI: InChI=1S/C22H30N6O3/c1-25-15-18(14-24-25)16-26-11-7-22(8-12-26)20(29)27(17-19-6-3-4-9-23-19)21(30)28(22)10-5-13-31-2/h3-4,6,9,14-15H,5,7-8,10-13,16-17H2,1-2H3
• InChIKey: RZUNVARIAGLXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-8-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): -2.5345604
• LogD (pH = 7.4): -0.7481112
• Log P: 0.005674926
• 摩尔折射率: 127.6888 cm^3
• 极化性: 44.73646 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: -0.42
• LOG S: -2.19
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7