8-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 641289
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C20H28N4O2/c1-14(2)5-8-24-13-20(12-18(24)25)6-9-23(10-7-20)19(26)17-11-16(21-22-17)15-3-4-15/h5,11,15H,3-4,6-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: VXRYJSOBUIDFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.687529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.207693
• LogD (pH = 7.4): 1.2056298
• Log P: 1.2078105
• 摩尔折射率: 102.1647 cm^3
• 极化性: 38.15552 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.88
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4