(2S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-[(naphthalen-1-ylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 836186
• 分子式: C27H32FN3O
• 平均质量: 433.5608832
• 单一同位素质量: 433.25294088
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1c2c(ccc1)cccc2)C(C)C
• Canonical SMILES: CC(N1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccc2c1cccc2)C
• InChI: InChI=1S/C27H32FN3O/c1-19(2)31-18-23(30-17-22-11-7-10-20-8-3-5-12-24(20)22)16-26(31)27(32)29-15-14-21-9-4-6-13-25(21)28/h3-13,19,23,26,30H,14-18H2,1-2H3,(H,29,32)/t23-,26+/m1/s1
• InChIKey: FGFSDMBMUYFTIO-BVAGGSTKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-[(naphthalen-1-ylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-4-[(1-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.095364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0922047
• LogD (pH = 7.4): 2.4031277
• Log P: 4.52381
• 摩尔折射率: 127.6421 cm^3
• 极化性: 50.901222 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 5.33
• LOG S: -4.46
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7