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

• ChemBase编号: 447812
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nn(cc1)C)C(=O)NCC1OC2(CCN(Cc3c(OC)cccc3)CC2)CC1
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccn(n1)C
• InChI: InChI=1S/C22H30N4O3/c1-25-12-8-19(24-25)21(27)23-15-18-7-9-22(29-18)10-13-26(14-11-22)16-17-5-3-4-6-20(17)28-2/h3-6,8,12,18H,7,9-11,13-16H2,1-2H3,(H,23,27)
• InChIKey: TWBMNUFEJSWISN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1499002
• LogD (pH = 7.4): 0.5833349
• Log P: 1.7972382
• 摩尔折射率: 123.2357 cm^3
• 极化性: 43.033524 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.88
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5