N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 685141
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C19H23N3O3S/c1-12(23)20-18-10-22(19(24)8-15-11-26-13(2)21-15)9-17(18)14-4-6-16(25-3)7-5-14/h4-7,11,17-18H,8-10H2,1-3H3,(H,20,23)/t17-,18+/m0/s1
• InChIKey: URMGVWWVLBRBNZ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.144388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.843275
• LogD (pH = 7.4): 0.8446153
• Log P: 0.8446324
• 摩尔折射率: 99.1931 cm^3
• 极化性: 38.42777 Å^3
• 极化表面积: 71.53 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: 1.32
• LOG S: -3.05
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5