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

• ChemBase编号: 372508
• 分子式: C22H29ClN4O3
• 平均质量: 432.94366
• 单一同位素质量: 432.19281849
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3c(ccc(c3)Cl)O)CC2)CC1
• Canonical SMILES: Clc1ccc(c(c1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cc(nn1C)C)O
• InChI: InChI=1S/C22H29ClN4O3/c1-15-11-19(26(2)25-15)21(29)24-13-18-5-6-22(30-18)7-9-27(10-8-22)14-16-12-17(23)3-4-20(16)28/h3-4,11-12,18,28H,5-10,13-14H2,1-2H3,(H,24,29)
• InChIKey: GZSKSZJRMXMUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(5-chloro-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({8-[(5-chloro-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[8-(5-chloro-2-hydroxybenzyl)-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: 7.7259555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0315795
• LogD (pH = 7.4): 0.5601101
• Log P: 0.85158587
• 摩尔折射率: 128.3992 cm^3
• 极化性: 44.768013 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: 2.55
• LOG S: -5.89
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5