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

• ChemBase编号: 481369
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3cc(c(cc3)O)OC)CC2)CC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C23H32N4O4/c1-16-12-19(26(2)25-16)22(29)24-14-18-6-7-23(31-18)8-10-27(11-9-23)15-17-4-5-20(28)21(13-17)30-3/h4-5,12-13,18,28H,6-11,14-15H2,1-3H3,(H,24,29)
• InChIKey: YDNGJRYAEJBCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(4-hydroxy-3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({8-[(4-hydroxy-3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[8-(4-hydroxy-3-methoxybenzyl)-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: 9.943782
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6550204
• LogD (pH = 7.4): 0.10573509
• Log P: 1.0103241
• 摩尔折射率: 130.0576 cm^3
• 极化性: 45.41369 Å^3
• 极化表面积: 88.85 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: 7
• 质子供体: 2
• Log P: 1.44
• LOG S: -5.28
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5