(2S,4S)-1-benzyl-4-[(1-ethylpiperidin-4-yl)amino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 669510
• 分子式: C27H37FN4O
• 平均质量: 452.6072832
• 单一同位素质量: 452.29514004
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NC1CCN(CC1)CC)Cc1ccccc1
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C27H37FN4O/c1-2-31-16-13-23(14-17-31)30-24-18-26(32(20-24)19-21-8-4-3-5-9-21)27(33)29-15-12-22-10-6-7-11-25(22)28/h3-11,23-24,26,30H,2,12-20H2,1H3,(H,29,33)/t24-,26-/m0/s1
• InChIKey: NOSBBTVZWFUWKY-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-[(1-ethylpiperidin-4-yl)amino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-[(1-ethylpiperidin-4-yl)amino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-4-[(1-ethyl-4-piperidinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.054129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1773496
• LogD (pH = 7.4): 0.34755388
• Log P: 3.1445644
• 摩尔折射率: 132.2242 cm^3
• 极化性: 51.528893 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -3.09
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8