N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 637373
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C22H31N3O2/c1-23(14-18-9-12-24(15-18)19-7-3-2-4-8-19)21(27)16-25-17-22(13-20(25)26)10-5-6-11-22/h2-4,7-8,18H,5-6,9-17H2,1H3
• InChIKey: ZUBQOYFYBHYHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: N-methyl-2-(3-oxo-2-azaspiro[4.4]non-2-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.509068
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7548418
• LogD (pH = 7.4): 1.9040824
• Log P: 1.9063598
• 摩尔折射率: 107.1921 cm^3
• 极化性: 41.164074 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.69
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5