N-ethyl-N-{1-[3-(2-methoxyacetyl)-3-azaspiro[5.5]undecan-9-yl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 552243
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: N1(CC(N(C(=O)C)CC)CC1)C1CCC2(CCN(C(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CCC(CC2)N1CCC(C1)N(C(=O)C)CC
• InChI: InChI=1S/C21H37N3O3/c1-4-24(17(2)25)19-7-12-23(15-19)18-5-8-21(9-6-18)10-13-22(14-11-21)20(26)16-27-3/h18-19H,4-16H2,1-3H3
• InChIKey: YTWVGZSWFYTKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{1-[3-(2-methoxyacetyl)-3-azaspiro[5.5]undecan-9-yl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-ethyl-N-{1-[3-(2-methoxyacetyl)-3-azaspiro[5.5]undecan-9-yl]pyrrolidin-3-yl}acetamide
• 别名: N-ethyl-N-{1-[3-(methoxyacetyl)-3-azaspiro[5.5]undec-9-yl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.836847
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9735093
• LogD (pH = 7.4): -1.7249633
• Log P: 0.4229314
• 摩尔折射率: 106.881 cm^3
• 极化性: 41.862995 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.09
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5