1-methyl-N-{[8-({4-[methyl(phenyl)amino]phenyl}methyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 397341
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: c1(n(ncc1)C)C(=O)NCC1OC2(CCN(Cc3ccc(N(c4ccccc4)C)cc3)CC2)CC1
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccnn1C
• InChI: InChI=1S/C28H35N5O2/c1-31(23-6-4-3-5-7-23)24-10-8-22(9-11-24)21-33-18-15-28(16-19-33)14-12-25(35-28)20-29-27(34)26-13-17-30-32(26)2/h3-11,13,17,25H,12,14-16,18-21H2,1-2H3,(H,29,34)
• InChIKey: PEUISFGTNCEVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[8-({4-[methyl(phenyl)amino]phenyl}methyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[8-({4-[methyl(phenyl)amino]phenyl}methyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-methyl-N-[(8-{4-[methyl(phenyl)amino]benzyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.412145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19328563
• LogD (pH = 7.4): 1.9228896
• Log P: 3.1526623
• 摩尔折射率: 150.4049 cm^3
• 极化性: 53.079712 Å^3
• 极化表面积: 62.63 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: 3.92
• LOG S: -7.22
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7