8-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 322296
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(COC)CCC1)CC2)CCc1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H30N2O4/c1-27-17-21(9-5-10-21)19(25)23-14-11-22(12-15-23)16-24(20(26)28-22)13-8-18-6-3-2-4-7-18/h2-4,6-7H,5,8-17H2,1H3
• InChIKey: LYPNSJYCOBXUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-(2-phenylethyl)-1-oxa-3,8-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): 2.1981676
• LogD (pH = 7.4): 2.198168
• Log P: 2.198168
• 摩尔折射率: 105.9205 cm^3
• 极化性: 41.42162 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.36
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6