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

• ChemBase编号: 759890
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(Oc3ccccc3)ccc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-22-15-21(26-20(22)24)11-6-12-23(16-21)14-17-7-5-10-19(13-17)25-18-8-3-2-4-9-18/h2-5,7-10,13H,6,11-12,14-16H2,1H3
• InChIKey: YPRYSJFQQLVCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[(3-phenoxyphenyl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[(3-phenoxyphenyl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-(3-phenoxybenzyl)-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): 1.205168
• LogD (pH = 7.4): 2.939519
• Log P: 3.4975681
• 摩尔折射率: 99.8872 cm^3
• 极化性: 39.19533 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.08
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4