2-[(3-methoxyphenyl)methyl]-8-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 386711
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)N1CCC2(CN(C(=O)C2)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C20H24N4O4/c1-28-15-4-2-3-14(9-15)12-24-13-20(11-18(24)26)5-7-23(8-6-20)19(27)16-10-17(25)22-21-16/h2-4,9-10H,5-8,11-13H2,1H3,(H2,21,22,25)
• InChIKey: FMQWLFGUQDBVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(5-oxo-1,2-dihydropyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-[(5-oxo-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 4.928919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1192765
• LogD (pH = 7.4): -1.7340633
• Log P: -0.53201693
• 摩尔折射率: 114.1994 cm^3
• 极化性: 39.171047 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.25
• LOG S: -3.53
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 4