N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 539052
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(C(=O)C1CC2(CN1C)CCNCC2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H33N5O/c1-18(2,3)16-10-14(21-22-16)12-23(4)17(25)15-11-19(13-24(15)5)6-8-20-9-7-19/h10,15,20H,6-9,11-13H2,1-5H3,(H,21,22)
• InChIKey: QYAHAECFMIEZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5871396
• LogD (pH = 7.4): -2.3430681
• Log P: 1.4089103
• 摩尔折射率: 101.5459 cm^3
• 极化性: 39.32077 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.54
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4