(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(2-methoxynaphthalen-1-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 462080
• 分子式: C26H29FN2O2S
• 平均质量: 452.5840632
• 单一同位素质量: 452.1933774
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CN1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1ccc(cc1)F)cccc2
• InChI: InChI=1S/C26H29FN2O2S/c1-17(2)28-26(30)24-14-21(32-20-11-9-19(27)10-12-20)15-29(24)16-23-22-7-5-4-6-18(22)8-13-25(23)31-3/h4-13,17,21,24H,14-16H2,1-3H3,(H,28,30)/t21-,24+/m1/s1
• InChIKey: PINFYGHWJWLIDB-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(2-methoxynaphthalen-1-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-isopropyl-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-N-isopropyl-1-[(2-methoxy-1-naphthyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.812976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5183249
• LogD (pH = 7.4): 4.263396
• Log P: 4.8618364
• 摩尔折射率: 129.0366 cm^3
• 极化性: 51.22189 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.61
• LOG S: -5.42
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5