(2S,4R)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 541956
• 分子式: C20H22FN3OS
• 平均质量: 371.4715832
• 单一同位素质量: 371.14676156
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1cnccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccnc1)Sc1ccc(cc1)F)NC1CC1
• InChI: InChI=1S/C20H22FN3OS/c21-15-3-7-17(8-4-15)26-18-10-19(20(25)23-16-5-6-16)24(13-18)12-14-2-1-9-22-11-14/h1-4,7-9,11,16,18-19H,5-6,10,12-13H2,(H,23,25)/t18-,19+/m1/s1
• InChIKey: DYGIYKYGHCGUOG-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-cyclopropyl-4-[(4-fluorophenyl)thio]-1-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.422596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8937967
• LogD (pH = 7.4): 2.326402
• Log P: 2.50454
• 摩尔折射率: 102.0101 cm^3
• 极化性: 39.56979 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.74
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6