3-methyl-7-(2-methyl-2-phenoxypropanoyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 612325
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)C(Oc1ccccc1)(C)C)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)C(Oc1ccccc1)(C)C
• InChI: InChI=1S/C18H24N2O4/c1-17(2,23-14-8-5-4-6-9-14)15(21)20-11-7-10-18(13-20)12-19(3)16(22)24-18/h4-6,8-9H,7,10-13H2,1-3H3
• InChIKey: IVKAXDYCYKGRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(2-methyl-2-phenoxypropanoyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-(2-methyl-2-phenoxypropanoyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-(2-methyl-2-phenoxypropanoyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0181358
• LogD (pH = 7.4): 2.0181358
• Log P: 2.0181358
• 摩尔折射率: 88.4743 cm^3
• 极化性: 34.782055 Å^3
• 极化表面积: 59.08 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: 1.85
• LOG S: -3.2
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3