N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 330478
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nn(cc1)C)C(=O)NCC1OC2(CCN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-24-12-8-19(23-24)20(26)22-15-18-7-9-21(27-18)10-13-25(14-11-21)16-17-5-3-2-4-6-17/h2-6,8,12,18H,7,9-11,13-16H2,1H3,(H,22,26)
• InChIKey: QDDWDPRAMSGFRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0578073
• LogD (pH = 7.4): 0.65272784
• Log P: 1.9549096
• 摩尔折射率: 116.7725 cm^3
• 极化性: 40.509087 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.88
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5