3-[2-(dimethylamino)ethyl]-8-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 681379
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1(ncc(c1)CN1CCC2(OC(=O)N(C2)CCN(C)C)CC1)c1c(C)cccc1
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C22H31N5O2/c1-18-6-4-5-7-20(18)27-16-19(14-23-27)15-25-10-8-22(9-11-25)17-26(21(28)29-22)13-12-24(2)3/h4-7,14,16H,8-13,15,17H2,1-3H3
• InChIKey: BKPQDCSYGSSSIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0312302
• LogD (pH = 7.4): 0.46842977
• Log P: 2.1577623
• 摩尔折射率: 115.2892 cm^3
• 极化性: 44.76152 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.23
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6