(2S)-N-(5-acetyl-2-methoxyphenyl)-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide

• ChemBase编号: 600262
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C(=O)(N1[C@H](C(=O)N2CCCCC2)CCC1)Nc1cc(C(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC[C@H]1C(=O)N1CCCCC1)C(=O)C
• InChI: InChI=1S/C20H27N3O4/c1-14(24)15-8-9-18(27-2)16(13-15)21-20(26)23-12-6-7-17(23)19(25)22-10-4-3-5-11-22/h8-9,13,17H,3-7,10-12H2,1-2H3,(H,21,26)/t17-/m0/s1
• InChIKey: GTOZNUPANFNWSS-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(5-acetyl-2-methoxyphenyl)-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-(5-acetyl-2-methoxyphenyl)-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-(5-acetyl-2-methoxyphenyl)-2-(piperidin-1-ylcarbonyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.672799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3112515
• LogD (pH = 7.4): 1.3112297
• Log P: 1.3112518
• 摩尔折射率: 103.3856 cm^3
• 极化性: 38.954918 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.16
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4