7-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 722941
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC3(OC(=O)N(C3)C)CC2)cc1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H24N4O3/c1-14-10-15(2)24(21-14)11-16-4-6-17(7-5-16)18(25)23-9-8-20(13-23)12-22(3)19(26)27-20/h4-7,10H,8-9,11-13H2,1-3H3
• InChIKey: RYAQUQZPZUYVAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-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): 1.3170104
• LogD (pH = 7.4): 1.3197436
• Log P: 1.3197786
• 摩尔折射率: 112.5881 cm^3
• 极化性: 38.21092 Å^3
• 极化表面积: 67.67 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: 0.43
• LOG S: -2.25
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3