3-methyl-7-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 571716
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cn(nc1)c1ccc(cc1)C(C)C)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cnn(c1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-15(2)17-4-6-18(7-5-17)24-12-16(10-21-24)11-23-9-8-20(14-23)13-22(3)19(25)26-20/h4-7,10,12,15H,8-9,11,13-14H2,1-3H3
• InChIKey: VBIJFDLNIUNWBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{[1-(4-isopropylphenyl)pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5236733
• LogD (pH = 7.4): 2.2568152
• Log P: 2.810746
• 摩尔折射率: 101.5543 cm^3
• 极化性: 39.547184 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.73
• LOG S: -3.11
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4