2-(cyclopropylmethyl)-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 685978
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1oc(c3n[nH]cc3)cc1)CCC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C21H28N4O2/c26-20-6-9-21(15-25(20)12-16-2-3-16)8-1-11-24(14-21)13-17-4-5-19(27-17)18-7-10-22-23-18/h4-5,7,10,16H,1-3,6,8-9,11-15H2,(H,22,23)
• InChIKey: HCBOASMBUWOLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.207292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9227964
• LogD (pH = 7.4): 0.80128425
• Log P: 2.053178
• 摩尔折射率: 104.2708 cm^3
• 极化性: 41.291077 Å^3
• 极化表面积: 65.37 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: 1
• Log P: 2.3
• LOG S: -3.85
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5