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

• ChemBase编号: 398771
• 分子式: C21H27ClN4O2
• 平均质量: 402.91768
• 单一同位素质量: 402.1822538
• SMILES: c1(nn(cc1)C)C(=O)NCC1OC2(CCN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccn(n1)C
• InChI: InChI=1S/C21H27ClN4O2/c1-25-11-7-19(24-25)20(27)23-14-18-6-8-21(28-18)9-12-26(13-10-21)15-16-2-4-17(22)5-3-16/h2-5,7,11,18H,6,8-10,12-15H2,1H3,(H,23,27)
• InChIKey: SITKMRNIQRCOCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.63
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.31250092
• LogD (pH = 7.4): 1.4395509
• Log P: 2.5589542
• 摩尔折射率: 121.5773 cm^3
• 极化性: 42.388035 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.151277
• 质子受体: 4