8-{2-[ethyl(methyl)amino]acetyl}-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 461521
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(C(=O)CN(CC)C)CC2
• Canonical SMILES: CCN(CC(=O)N1CCC2(CC1)OC(=O)N(C2)CC(c1ccccc1)C)C
• InChI: InChI=1S/C21H31N3O3/c1-4-22(3)15-19(25)23-12-10-21(11-13-23)16-24(20(26)27-21)14-17(2)18-8-6-5-7-9-18/h5-9,17H,4,10-16H2,1-3H3
• InChIKey: RCJGOHDSJMLNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[ethyl(methyl)amino]acetyl}-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{2-[ethyl(methyl)amino]acetyl}-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(N-ethyl-N-methylglycyl)-3-(2-phenylpropyl)-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): -0.5864292
• LogD (pH = 7.4): 1.1390626
• Log P: 1.6687127
• 摩尔折射率: 105.5426 cm^3
• 极化性: 41.130573 Å^3
• 极化表面积: 53.09 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: 3.03
• LOG S: -4.51
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6