N-[(3S,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 494309
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)OC)c(nc(s1)C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C19H23N3O3S/c1-11-18(26-13(3)20-11)19(24)22-9-16(17(10-22)21-12(2)23)14-5-7-15(25-4)8-6-14/h5-8,16-17H,9-10H2,1-4H3,(H,21,23)/t16-,17+/m0/s1
• InChIKey: WQCXUCOOHUTCOJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.06387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7423369
• LogD (pH = 7.4): 0.74242514
• Log P: 0.7424263
• 摩尔折射率: 99.8893 cm^3
• 极化性: 38.156292 Å^3
• 极化表面积: 71.53 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: 0.78
• LOG S: -2.59
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4