N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 602082
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C1(C2(C1)CCNCC2)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C1CC21CCNCC2)C
• InChI: InChI=1S/C15H24N4O2/c1-19(9-11-7-12(10-21-2)18-17-11)14(20)13-8-15(13)3-5-16-6-4-15/h7,13,16H,3-6,8-10H2,1-2H3,(H,17,18)
• InChIKey: AWMOHNXJDLHNQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.78373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6702414
• LogD (pH = 7.4): -2.9842036
• Log P: -0.55940086
• 摩尔折射率: 81.1348 cm^3
• 极化性: 31.212444 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: -0.8
• LOG S: -1.96
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5