methyl 2-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-7-carboxylate

• ChemBase编号: 609906
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)OC)CC2(CN(Cc3cc(n4nccc4)ccc3)CC2)CCC1
• Canonical SMILES: COC(=O)N1CCCC2(C1)CCN(C2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H26N4O2/c1-26-19(25)23-10-3-7-20(16-23)8-12-22(15-20)14-17-5-2-6-18(13-17)24-11-4-9-21-24/h2,4-6,9,11,13H,3,7-8,10,12,14-16H2,1H3
• InChIKey: JYMAIIYBVDIXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-7-carboxylate
• IUPAC传统名: methyl 2-{[3-(pyrazol-1-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-7-carboxylate
• 别名: methyl 2-[3-(1H-pyrazol-1-yl)benzyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.77370864
• LogD (pH = 7.4): 0.8479608
• Log P: 2.394429
• 摩尔折射率: 101.6388 cm^3
• 极化性: 39.627796 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.55
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4