N-(2-hydroxyethyl)-8-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 378671
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: C(=O)(C1N(CC2(C1)CCN(CC2)C)CCC)N(Cc1cn(nc1)C)CCO
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(Cc1cnn(c1)C)CCO)CCN(CC2)C
• InChI: InChI=1S/C20H35N5O2/c1-4-7-25-16-20(5-8-22(2)9-6-20)12-18(25)19(27)24(10-11-26)15-17-13-21-23(3)14-17/h13-14,18,26H,4-12,15-16H2,1-3H3
• InChIKey: UVTLLRQJUJUKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-8-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-8-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(2-hydroxyethyl)-8-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.1864862
• LogD (pH = 7.4): -3.5624306
• Log P: 0.25395495
• 摩尔折射率: 119.4501 cm^3
• 极化性: 41.785652 Å^3
• 极化表面积: 64.84 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.28
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7