3-methyl-7-{2-[4-(propan-2-yl)phenyl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 837094
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)Cc1ccc(cc1)C(C)C)CCC2)C
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H26N2O3/c1-14(2)16-7-5-15(6-8-16)11-17(22)21-10-4-9-19(13-21)12-20(3)18(23)24-19/h5-8,14H,4,9-13H2,1-3H3
• InChIKey: SKDUGEGTSLKYLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{2-[4-(propan-2-yl)phenyl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[2-(4-isopropylphenyl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(4-isopropylphenyl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.579051
• LogD (pH = 7.4): 2.579051
• Log P: 2.579051
• 摩尔折射率: 92.2177 cm^3
• 极化性: 35.844193 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.05
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3