2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N-ethylacetamide

• ChemBase编号: 417649
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)C(CC2(C1)CCN(CC(=O)NCC)CC2)c1ccccc1)C1CC1
• Canonical SMILES: CCNC(=O)CN1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-2-23-20(26)15-24-12-10-22(11-13-24)14-19(17-6-4-3-5-7-17)21(27)25(16-22)18-8-9-18/h3-7,18-19H,2,8-16H2,1H3,(H,23,26)
• InChIKey: ICLPWMFAQNBNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N-ethylacetamide
• IUPAC传统名: 2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N-ethylacetamide
• 别名: 2-(2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.397718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6886424
• LogD (pH = 7.4): 1.0093507
• Log P: 1.4685923
• 摩尔折射率: 106.583 cm^3
• 极化性: 41.54803 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.96
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5