[(3R,4R)-1-(3-fluoropyridine-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 653090
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)c2ncccc2F)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ncccc1F
• InChI: InChI=1S/C17H24FN3O2/c18-15-5-4-6-19-16(15)17(23)21-10-13(14(11-21)12-22)9-20-7-2-1-3-8-20/h4-6,13-14,22H,1-3,7-12H2/t13-,14-/m1/s1
• InChIKey: LDYXDINICVVNKB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-fluoropyridine-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-fluoropyridine-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(3-fluoropyridin-2-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8033106
• LogD (pH = 7.4): -1.3153995
• Log P: 0.48673007
• 摩尔折射率: 86.6301 cm^3
• 极化性: 32.91466 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.33
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4