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

• ChemBase编号: 674906
• 分子式: C20H24FN3OS
• 平均质量: 373.4874632
• 单一同位素质量: 373.16241162
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@H](C1)Sc1ccc(F)cc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)Sc1ccc(cc1)F)NCc1cccnc1
• InChI: InChI=1S/C20H24FN3OS/c1-14(2)24-13-18(26-17-7-5-16(21)6-8-17)10-19(24)20(25)23-12-15-4-3-9-22-11-15/h3-9,11,14,18-19H,10,12-13H2,1-2H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: GCWKQMVWIZMLNE-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.454522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64887947
• LogD (pH = 7.4): 2.3768713
• Log P: 2.8123584
• 摩尔折射率: 103.9663 cm^3
• 极化性: 40.295322 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: 3.24
• LOG S: -3.73
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5