3-(2-ethylbutyl)-8-[2-(methylamino)-2-phenylacetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 580459
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(c1ccccc1)NC)CC2)CC(CC)CC
• Canonical SMILES: CNC(C(=O)N1CCC2(CC1)OC(=O)N(C2)CC(CC)CC)c1ccccc1
• InChI: InChI=1S/C22H33N3O3/c1-4-17(5-2)15-25-16-22(28-21(25)27)11-13-24(14-12-22)20(26)19(23-3)18-9-7-6-8-10-18/h6-10,17,19,23H,4-5,11-16H2,1-3H3
• InChIKey: PYFXJJUYVOSUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-[2-(methylamino)-2-phenylacetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-[2-(methylamino)-2-phenylacetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-[(methylamino)(phenyl)acetyl]-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: 1
• LogD (pH = 5.5): -0.020637583
• LogD (pH = 7.4): 1.7013286
• Log P: 2.6206195
• 摩尔折射率: 108.9642 cm^3
• 极化性: 42.96775 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7