N-[(3S)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 479967
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(ncc(s1)CN1C[C@@H](NC(=O)C)CC1)c1c(C)cccc1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C17H21N3OS/c1-12-5-3-4-6-16(12)17-18-9-15(22-17)11-20-8-7-14(10-20)19-13(2)21/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,19,21)/t14-/m0/s1
• InChIKey: HAHPEKRSCUFSQV-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2999735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.023071958
• LogD (pH = 7.4): 1.697839
• Log P: 2.214131
• 摩尔折射率: 99.6962 cm^3
• 极化性: 35.037205 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.93
• LOG S: -3.15
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4