(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-{[(3-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 407425
• 分子式: C28H29ClFN3O3
• 平均质量: 509.9995632
• 单一同位素质量: 509.1881477
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc(F)ccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1cccc(c1)F)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H29ClFN3O3/c29-22-7-4-20(5-8-22)16-33-17-24(32-15-21-2-1-3-23(30)12-21)14-25(33)28(34)31-11-10-19-6-9-26-27(13-19)36-18-35-26/h1-9,12-13,24-25,32H,10-11,14-18H2,(H,31,34)/t24-,25-/m0/s1
• InChIKey: YJNQHQWMTQPVSO-DQEYMECFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-{[(3-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-{[(3-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorobenzyl)-4-[(3-fluorobenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.13562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6456896
• LogD (pH = 7.4): 3.1098726
• Log P: 4.712702
• 摩尔折射率: 137.2088 cm^3
• 极化性: 53.60477 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.25
• LOG S: -4.81
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9