N-[(3S,4R)-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 553233
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: n1c(csc1CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C)c1ccc(cc1)F
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3OS/c1-12(2)16-8-23(9-17(16)21-13(3)24)10-19-22-18(11-25-19)14-4-6-15(20)7-5-14/h4-7,11-12,16-17H,8-10H2,1-3H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: XJNFFHOEOGEBHW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-isopropylpyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.413831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79972297
• LogD (pH = 7.4): 2.5115104
• Log P: 3.0033555
• 摩尔折射率: 97.6429 cm^3
• 极化性: 39.119072 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5