1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase编号: 735032
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(C(=O)CCc2nc3n(c2)cccc3)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C16H21N3O2/c1-12-9-19(11-16(12,2)21)15(20)7-6-13-10-18-8-4-3-5-14(18)17-13/h3-5,8,10,12,21H,6-7,9,11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: PWRGXIVDDQBOBB-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• 别名: (3R*,4R*)-1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-3,4-dimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.369442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36518517
• LogD (pH = 7.4): 0.34681997
• Log P: 0.37419194
• 摩尔折射率: 80.9503 cm^3
• 极化性: 30.96161 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.13
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 3