2-[(3-methoxyphenyl)methyl]-8-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 763297
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cn1ncc(c1)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C22H28N4O3/c1-17-12-23-26(13-17)15-21(28)24-8-6-22(7-9-24)11-20(27)25(16-22)14-18-4-3-5-19(10-18)29-2/h3-5,10,12-13H,6-9,11,14-16H2,1-2H3
• InChIKey: WBJZGPZFZLSXAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-[2-(4-methylpyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-[(4-methyl-1H-pyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0395937
• LogD (pH = 7.4): 1.0396953
• Log P: 1.0396966
• 摩尔折射率: 121.3397 cm^3
• 极化性: 42.23872 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.65
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5