7-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 416930
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CC3(OC(=O)NC3)CCC2)ccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H24N4O3/c1-14-9-15(2)24(22-14)11-16-5-3-6-17(10-16)18(25)23-8-4-7-20(13-23)12-21-19(26)27-20/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,21,26)
• InChIKey: VVXHRTNNCXMXJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.767073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6106969
• LogD (pH = 7.4): 1.6134286
• Log P: 1.6134652
• 摩尔折射率: 112.336 cm^3
• 极化性: 38.210854 Å^3

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.79