N-[(3R,4S)-1-cyclopentyl-4-propylpyrrolidin-3-yl]-2-(1,3-thiazol-4-yl)acetamide

• ChemBase编号: 367893
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: N1(C[C@H](NC(=O)Cc2ncsc2)[C@H](C1)CCC)C1CCCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1cscn1)C1CCCC1
• InChI: InChI=1S/C17H27N3OS/c1-2-5-13-9-20(15-6-3-4-7-15)10-16(13)19-17(21)8-14-11-22-12-18-14/h11-13,15-16H,2-10H2,1H3,(H,19,21)/t13-,16-/m0/s1
• InChIKey: AVRSBRVEKLGPAG-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclopentyl-4-propylpyrrolidin-3-yl]-2-(1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-cyclopentyl-4-propylpyrrolidin-3-yl]-2-(1,3-thiazol-4-yl)acetamide
• 别名: N-[(3R*,4S*)-1-cyclopentyl-4-propyl-3-pyrrolidinyl]-2-(1,3-thiazol-4-yl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.27

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.313657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6387211
• LogD (pH = 7.4): 0.5941103
• Log P: 2.76238
• 摩尔折射率: 89.5382 cm^3
• 极化性: 35.161793 Å^3
• 极化表面积: 45.23 Å^2