N-[(3R,4S)-4-(4-methoxyphenyl)-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 419229
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(CC(=O)N2CCCCC2)C[C@@H]([C@@H](NC(=O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1NC(=O)C)CC(=O)N1CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-15(24)21-19-13-22(14-20(25)23-10-4-3-5-11-23)12-18(19)16-6-8-17(26-2)9-7-16/h6-9,18-19H,3-5,10-14H2,1-2H3,(H,21,24)/t18-,19+/m1/s1
• InChIKey: XSUVBSQMMHOPQC-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-(4-methoxyphenyl)-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-(4-methoxyphenyl)-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-(4-methoxyphenyl)-1-[2-oxo-2-(1-piperidinyl)ethyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.640581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9635724
• LogD (pH = 7.4): 0.4270736
• Log P: 0.58444935
• 摩尔折射率: 100.7651 cm^3
• 极化性: 39.273537 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.94
• LOG S: -3.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5