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

• ChemBase编号: 503408
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4cc(OC)ccc4)CCC3)CC2)n(ncc1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccnn1C
• InChI: InChI=1S/C21H26N4O3/c1-23-18(7-10-22-23)19(26)25-12-9-21(15-25)8-4-11-24(20(21)27)14-16-5-3-6-17(13-16)28-2/h3,5-7,10,13H,4,8-9,11-12,14-15H2,1-2H3
• InChIKey: VVSOYSQHOZKMJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-(1-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1377952
• LogD (pH = 7.4): 1.1378101
• Log P: 1.1378103
• 摩尔折射率: 117.3994 cm^3
• 极化性: 40.193832 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -3.34
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3