N-({8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 447080
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(CC(Cc3cc4c(OCO4)cc3)C)CC2)CC1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C26H36N4O4/c1-18(12-20-4-5-23-24(14-20)33-17-32-23)16-30-10-8-26(9-11-30)7-6-21(34-26)15-27-25(31)22-13-19(2)28-29(22)3/h4-5,13-14,18,21H,6-12,15-17H2,1-3H3,(H,27,31)
• InChIKey: RLULMXAVSVVHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-({8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4236965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0884417
• LogD (pH = 7.4): 0.019184561
• Log P: 2.3418667
• 摩尔折射率: 141.208 cm^3
• 极化性: 50.197994 Å^3
• 极化表面积: 77.85 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: 7
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.87
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7