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

• ChemBase编号: 329093
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(C(=O)NCc2cn(nc2)Cc2ccccc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1cnn(c1)Cc1ccccc1)CCNCC2
• InChI: InChI=1S/C21H29N5O/c1-25-16-21(7-9-22-10-8-21)11-19(25)20(27)23-12-18-13-24-26(15-18)14-17-5-3-2-4-6-17/h2-6,13,15,19,22H,7-12,14,16H2,1H3,(H,23,27)
• InChIKey: SMFAUMDPDNPJOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.328618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6503687
• LogD (pH = 7.4): -2.4009838
• Log P: 1.1824757
• 摩尔折射率: 118.3064 cm^3
• 极化性: 41.54989 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.25
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5