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

• ChemBase编号: 619606
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C21H24N4O2/c26-19-16(14-4-2-1-3-5-14)13-21(22-19)8-10-25(11-9-21)20(27)18-12-17(23-24-18)15-6-7-15/h1-5,12,15-16H,6-11,13H2,(H,22,26)(H,23,24)
• InChIKey: AHGMXGCTFMZNJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.687413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2640588
• LogD (pH = 7.4): 1.2619948
• Log P: 1.2641761
• 摩尔折射率: 102.7654 cm^3
• 极化性: 38.777496 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.07
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3