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

• ChemBase编号: 857002
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)[C@@H](C[C@@H](C1)F)CNC(=O)C1CCC1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1ccc2c(c1)nc([nH]2)C)CNC(=O)C1CCC1
• InChI: InChI=1S/C19H23FN4O2/c1-11-22-16-6-5-13(7-17(16)23-11)19(26)24-10-14(20)8-15(24)9-21-18(25)12-3-2-4-12/h5-7,12,14-15H,2-4,8-10H2,1H3,(H,21,25)(H,22,23)/t14-,15-/m0/s1
• InChIKey: LBXWDLRQURXXNN-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.199491
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.85598594
• LogD (pH = 7.4): 1.1306504
• Log P: 1.1357476
• 摩尔折射率: 94.5118 cm^3
• 极化性: 37.113922 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.81
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4