N-{[(2S,4S)-4-fluoro-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]methyl}piperidine-1-carboxamide

• ChemBase编号: 586632
• 分子式: C16H27FN4O3
• 平均质量: 342.4089832
• 单一同位素质量: 342.20671896
• SMILES: N1(C(=O)[C@H]2NC[C@@H](C2)O)[C@@H](C[C@@H](C1)F)CNC(=O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1C[C@H](C[C@H]1CNC(=O)N1CCCCC1)F
• InChI: InChI=1S/C16H27FN4O3/c17-11-6-12(8-19-16(24)20-4-2-1-3-5-20)21(10-11)15(23)14-7-13(22)9-18-14/h11-14,18,22H,1-10H2,(H,19,24)/t11-,12-,13+,14-/m0/s1
• InChIKey: QZIUJBPJFIYQDU-FQUUOJAGSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]methyl}piperidine-1-carboxamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(4R)-4-hydroxy-L-prolyl]pyrrolidin-2-yl}methyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.534397
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.5053463
• LogD (pH = 7.4): -3.1434984
• Log P: -1.4094353
• 摩尔折射率: 85.8405 cm^3
• 极化性: 33.53053 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.07
• LOG S: -2.09
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 3