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

• ChemBase编号: 347719
• 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(Cc3c(c(OC)ccc3)O)CC2)CC1
• Canonical SMILES: COc1cccc(c1O)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C23H32N4O4/c1-16-13-19(26(2)25-16)22(29)24-14-18-7-8-23(31-18)9-11-27(12-10-23)15-17-5-4-6-20(30-3)21(17)28/h4-6,13,18,28H,7-12,14-15H2,1-3H3,(H,24,29)
• InChIKey: PVKLVODKMPDDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-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-[(2-hydroxy-3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[8-(2-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: 8.667874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.116837
• LogD (pH = 7.4): -0.62346697
• Log P: 0.44399452
• 摩尔折射率: 130.0576 cm^3
• 极化性: 45.413918 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: 1.39
• LOG S: -5.03
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5