ethyl 1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 486217
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1([C@H](C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)CCC1)C(=O)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C24H34N2O4/c1-3-30-23(29)24(13-7-11-20-9-5-4-6-10-20)14-17-25(18-15-24)22(28)21-12-8-16-26(21)19(2)27/h4-6,9-10,21H,3,7-8,11-18H2,1-2H3/t21-/m0/s1
• InChIKey: AHJIZIHLLTWECQ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1-acetyl-L-prolyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7525473
• LogD (pH = 7.4): 2.7525473
• Log P: 2.7525473
• 摩尔折射率: 115.5444 cm^3
• 极化性: 45.131428 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.4
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6