methyl 9-[3-(N-methylacetamido)pyrrolidin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate

• ChemBase编号: 560275
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: N1(CC(N(C(=O)C)C)CC1)C1CCC2(CCN(C(=O)OC)CC2)CC1
• Canonical SMILES: COC(=O)N1CCC2(CC1)CCC(CC2)N1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C19H33N3O3/c1-15(23)20(2)17-6-11-22(14-17)16-4-7-19(8-5-16)9-12-21(13-10-19)18(24)25-3/h16-17H,4-14H2,1-3H3
• InChIKey: BCCKMETUAFBJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[3-(N-methylacetamido)pyrrolidin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate
• IUPAC传统名: methyl 9-[3-(N-methylacetamido)pyrrolidin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate
• 别名: methyl 9-{3-[acetyl(methyl)amino]pyrrolidin-1-yl}-3-azaspiro[5.5]undecane-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5277388
• LogD (pH = 7.4): -1.249241
• Log P: 0.8595361
• 摩尔折射率: 97.3026 cm^3
• 极化性: 38.18652 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.65
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3