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

• ChemBase编号: 434573
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1oc(c3n[nH]cc3)cc1)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C20H26N4O2/c25-19-6-9-20(14-24(19)15-2-3-15)8-1-11-23(13-20)12-16-4-5-18(26-16)17-7-10-21-22-17/h4-5,7,10,15H,1-3,6,8-9,11-14H2,(H,21,22)
• InChIKey: OVYQRYUZKYSQQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-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: 13.207291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2068021
• LogD (pH = 7.4): 0.52708244
• Log P: 1.7381654
• 摩尔折射率: 99.54 cm^3
• 极化性: 39.448772 Å^3
• 极化表面积: 65.37 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: 1
• Log P: 1.76
• LOG S: -3.29
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4