N-[(3S,4R)-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 832941
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C19H24N4O2S/c1-11-5-7-14(8-6-11)15-9-23(10-16(15)22-13(3)24)18(25)17-12(2)21-19(20-4)26-17/h5-8,15-16H,9-10H2,1-4H3,(H,20,21)(H,22,24)/t15-,16+/m0/s1
• InChIKey: RPAOAQCYZHQEGE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.197196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4472933
• LogD (pH = 7.4): 1.44748
• Log P: 1.4474823
• 摩尔折射率: 103.6937 cm^3
• 极化性: 38.60276 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.6
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4