N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide

• ChemBase编号: 583500
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: N1(C(=O)c2occc2)C[C@@H]([C@H](C1)NC(=O)Cc1nc2n(c1)ccs2)C1CC1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H20N4O3S/c24-17(8-13-9-22-5-7-27-19(22)20-13)21-15-11-23(10-14(15)12-3-4-12)18(25)16-2-1-6-26-16/h1-2,5-7,9,12,14-15H,3-4,8,10-11H2,(H,21,24)/t14-,15+/m1/s1
• InChIKey: KTPSSYMZCJZBRF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-furoyl)pyrrolidin-3-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.61747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0753561
• LogD (pH = 7.4): 1.0887564
• Log P: 1.08893
• 摩尔折射率: 110.849 cm^3
• 极化性: 37.69205 Å^3
• 极化表面积: 79.85 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: 1.75
• LOG S: -3.5
• 极化表面积: 79.85 Å^2
• 可自由旋转的化学键: 5