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

• ChemBase编号: 392847
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3c4c(ccc3O)cccc4)CC2)CC1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C26H32N4O3/c1-18-15-23(29(2)28-18)25(32)27-16-20-9-10-26(33-20)11-13-30(14-12-26)17-22-21-6-4-3-5-19(21)7-8-24(22)31/h3-8,15,20,31H,9-14,16-17H2,1-2H3,(H,27,32)
• InChIKey: PKLVBDDWSSHIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({8-[(2-hydroxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-({8-[(2-hydroxy-1-naphthyl)methyl]-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: 8.095684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0511463
• LogD (pH = 7.4): 0.23732333
• Log P: 0.93805385
• 摩尔折射率: 140.0446 cm^3
• 极化性: 50.37268 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 2
• Log P: 2.71
• LOG S: -6.06
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5