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

• ChemBase编号: 339668
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nn(cc1)C)C(=O)NCC1OC2(CCN(Cc3ccc(cc3)C)CC2)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccn(n1)C
• InChI: InChI=1S/C22H30N4O2/c1-17-3-5-18(6-4-17)16-26-13-10-22(11-14-26)9-7-19(28-22)15-23-21(27)20-8-12-25(2)24-20/h3-6,8,12,19H,7,9-11,13-16H2,1-2H3,(H,23,27)
• InChIKey: QRSPHNCGAUHDNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49603608
• LogD (pH = 7.4): 1.2318707
• Log P: 2.4683309
• 摩尔折射率: 121.8137 cm^3
• 极化性: 42.27283 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.45
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5