7-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 826409
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC3(OC(=O)N(C3)C)CC2)ccc1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-14-9-15(2)23(20-14)17-6-4-5-16(10-17)11-22-8-7-19(13-22)12-21(3)18(24)25-19/h4-6,9-10H,7-8,11-13H2,1-3H3
• InChIKey: QMCXQEGIPXLCQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-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): -0.99116963
• LogD (pH = 7.4): 0.7585771
• Log P: 1.8966682
• 摩尔折射率: 97.1047 cm^3
• 极化性: 37.626415 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.65
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3