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

• ChemBase编号: 398281
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(n(ncc1)C)C(=O)NCC1OC2(CCN(Cc3cc(c(cc3)OC)OCC)CC2)CC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccnn1C
• InChI: InChI=1S/C24H34N4O4/c1-4-31-22-15-18(5-6-21(22)30-3)17-28-13-10-24(11-14-28)9-7-19(32-24)16-25-23(29)20-8-12-26-27(20)2/h5-6,8,12,15,19H,4,7,9-11,13-14,16-17H2,1-3H3,(H,25,29)
• InChIKey: OTFGAIVWYFUFMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(3-ethoxy-4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({8-[(3-ethoxy-4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpyrazole-3-carboxamide
• 别名: N-{[8-(3-ethoxy-4-methoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.412144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2827477
• LogD (pH = 7.4): 0.47938684
• Log P: 1.5305258
• 摩尔折射率: 134.697 cm^3
• 极化性: 47.39976 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.28
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5