7-[(3-methoxyphenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 526924
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(OC)ccc4)CCC3)CC2)c(n[nH]c1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C21H28N4O2/c1-16-19(12-22-23-16)20(26)25-10-8-21(15-25)7-4-9-24(14-21)13-17-5-3-6-18(11-17)27-2/h3,5-6,11-12H,4,7-10,13-15H2,1-2H3,(H,22,23)
• InChIKey: VNFDGUFVMQYKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methoxybenzyl)-2-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 11.731439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.047303
• LogD (pH = 7.4): 0.7054991
• Log P: 1.8213766
• 摩尔折射率: 107.0661 cm^3
• 极化性: 40.488728 Å^3
• 极化表面积: 61.46 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: 2.45
• LOG S: -3.7
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3