2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 520854
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC2(C(=O)N(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H28N4O3/c1-30-17-6-2-5-16(13-17)14-26-11-4-9-23(22(26)29)10-12-27(15-23)21(28)20-18-7-3-8-19(18)24-25-20/h2,5-6,13H,3-4,7-12,14-15H2,1H3,(H,24,25)
• InChIKey: MENWFPDBZRPPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.943402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2517586
• LogD (pH = 7.4): 2.2517624
• Log P: 2.2517626
• 摩尔折射率: 114.8466 cm^3
• 极化性: 43.073036 Å^3
• 极化表面积: 78.53 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: 1.56
• LOG S: -4.77
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3