N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 499093
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)N[C@@H]1[C@H](CN(C1)CC)OC
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F)CC
• InChI: InChI=1S/C21H23FN4O2/c1-3-25-11-18(19(13-25)28-2)24-21(27)15-6-9-20-23-17(12-26(20)10-15)14-4-7-16(22)8-5-14/h4-10,12,18-19H,3,11,13H2,1-2H3,(H,24,27)/t18-,19-/m0/s1
• InChIKey: SAXVRGDCISMRPD-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(3S*,4S*)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.289247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12995294
• LogD (pH = 7.4): 1.7514629
• Log P: 2.2861295
• 摩尔折射率: 106.0747 cm^3
• 极化性: 41.098938 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.55
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5