3-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 485326
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(nc(cc1C)C)c1c(CN2C(=O)OC3(C2)CCNCC3)cccc1
• Canonical SMILES: O=C1OC2(CN1Cc1ccccc1n1nc(cc1C)C)CCNCC2
• InChI: InChI=1S/C19H24N4O2/c1-14-11-15(2)23(21-14)17-6-4-3-5-16(17)12-22-13-19(25-18(22)24)7-9-20-10-8-19/h3-6,11,20H,7-10,12-13H2,1-2H3
• InChIKey: HAXLPYWUNUENHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.624874
• LogD (pH = 7.4): -0.6859989
• Log P: 1.57358
• 摩尔折射率: 96.6754 cm^3
• 极化性: 37.62739 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.82
• LOG S: -3.08
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3