7-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 860090
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(c(cc1C)OCC)C(C)C)CC2)C
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H30N2O3/c1-6-24-18-9-15(4)16(10-17(18)14(2)3)11-22-8-7-20(13-22)12-21(5)19(23)25-20/h9-10,14H,6-8,11-13H2,1-5H3
• InChIKey: QYUOCGFFBRAXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-(4-ethoxy-5-isopropyl-2-methylbenzyl)-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): 0.6152854
• LogD (pH = 7.4): 2.3760803
• Log P: 3.4374855
• 摩尔折射率: 99.4456 cm^3
• 极化性: 38.59647 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.91
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5