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

• ChemBase编号: 493561
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C(=O)(N(Cc1n[nH]c(c1)c1ccccc1)C(C)C)C1NCC2(C1)CCNCC2
• Canonical SMILES: CC(N(C(=O)C1NCC2(C1)CCNCC2)Cc1cc([nH]n1)c1ccccc1)C
• InChI: InChI=1S/C22H31N5O/c1-16(2)27(14-18-12-19(26-25-18)17-6-4-3-5-7-17)21(28)20-13-22(15-24-20)8-10-23-11-9-22/h3-7,12,16,20,23-24H,8-11,13-15H2,1-2H3,(H,25,26)
• InChIKey: GTFDXSMNLHXKTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.551466
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.846091
• LogD (pH = 7.4): -3.5826666
• Log P: 1.3675303
• 摩尔折射率: 111.7387 cm^3
• 极化性: 44.8458 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 1.65
• LOG S: -3.39
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5