[(3R,4R)-4-(azepan-1-ylmethyl)-1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 764375
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1nc2n(c1F)ccc(c2)C
• InChI: InChI=1S/C21H29FN4O2/c1-15-6-9-26-18(10-15)23-19(20(26)22)21(28)25-12-16(17(13-25)14-27)11-24-7-4-2-3-5-8-24/h6,9-10,16-17,27H,2-5,7-8,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: LPJAUYDWPVSBPC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0788798
• LogD (pH = 7.4): -0.90612996
• Log P: 1.3374603
• 摩尔折射率: 108.2621 cm^3
• 极化性: 40.369236 Å^3
• 极化表面积: 61.08 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: 1.1
• LOG S: -2.97
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4