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

• ChemBase编号: 773855
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(Cn3nccc3)c(cc1)OC)CC2)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H24N4O3/c1-21-13-19(26-18(21)24)6-9-22(14-19)11-15-4-5-17(25-2)16(10-15)12-23-8-3-7-20-23/h3-5,7-8,10H,6,9,11-14H2,1-2H3
• InChIKey: TZCRZKCSLHQJQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0769112
• LogD (pH = 7.4): 0.6947261
• Log P: 1.4745802
• 摩尔折射率: 108.981 cm^3
• 极化性: 37.721085 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.62
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5