N-{[(2S,4S)-4-fluoro-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 849772
• 分子式: C17H24FN3O2S
• 平均质量: 353.4547632
• 单一同位素质量: 353.15732624
• SMILES: N1(C(=O)CCc2c(ncs2)C)[C@@H](C[C@@H](C1)F)CNC(=O)C1CCC1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)CCc1scnc1C)CNC(=O)C1CCC1
• InChI: InChI=1S/C17H24FN3O2S/c1-11-15(24-10-20-11)5-6-16(22)21-9-13(18)7-14(21)8-19-17(23)12-3-2-4-12/h10,12-14H,2-9H2,1H3,(H,19,23)/t13-,14-/m0/s1
• InChIKey: FHWDPHZIFGSNPX-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-({(2S,4S)-4-fluoro-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-2-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.939551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0734276
• LogD (pH = 7.4): 1.0737568
• Log P: 1.073761
• 摩尔折射率: 89.551 cm^3
• 极化性: 34.560783 Å^3
• 极化表面积: 62.3 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: 0.47
• LOG S: -2.18
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6