N-[(3S,4R)-4-(4-methylphenyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 484056
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1nccs1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1nccs1
• InChI: InChI=1S/C17H21N3OS/c1-12-3-5-14(6-4-12)15-9-20(10-16(15)19-13(2)21)11-17-18-7-8-22-17/h3-8,15-16H,9-11H2,1-2H3,(H,19,21)/t15-,16+/m0/s1
• InChIKey: FVPCUFSZBFLZAO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.314244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0063822498
• LogD (pH = 7.4): 1.5164404
• Log P: 1.7432154
• 摩尔折射率: 88.6489 cm^3
• 极化性: 34.355503 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: 2.86
• LOG S: -3.94
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4