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

• ChemBase编号: 539099
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)CCCc1cccnc1
• InChI: InChI=1S/C22H30N6O2/c1-3-28-21(30)27(11-5-7-18-6-4-10-23-14-18)20(29)22(28)8-12-26(13-9-22)17-19-15-24-25(2)16-19/h4,6,10,14-16H,3,5,7-9,11-13,17H2,1-2H3
• InChIKey: UMMWKARCHJSZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(3-pyridinyl)propyl]-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): -1.61435
• LogD (pH = 7.4): 0.24635883
• Log P: 1.0012566
• 摩尔折射率: 126.4067 cm^3
• 极化性: 44.025993 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.45
• LOG S: -3.13
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6