N-({8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 486868
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(OC(CNC(=O)c3occc3)CC2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccco1)C
• InChI: InChI=1S/C22H32N4O3/c1-4-26-17(3)19(16(2)24-26)15-25-11-9-22(10-12-25)8-7-18(29-22)14-23-21(27)20-6-5-13-28-20/h5-6,13,18H,4,7-12,14-15H2,1-3H3,(H,23,27)
• InChIKey: LYNRJBSJVCXBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• 别名: N-({8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.475248
• LogD (pH = 7.4): 0.2911329
• Log P: 1.3170453
• 摩尔折射率: 124.0252 cm^3
• 极化性: 42.75398 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.17
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5