N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-[(4-chlorophenyl)sulfanyl]acetamide

• ChemBase编号: 628943
• 分子式: C17H21ClN2O2S
• 平均质量: 352.87884
• 单一同位素质量: 352.1012266
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CSc1ccc(Cl)cc1)C1CC1)C(=O)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN2O2S/c1-11(21)20-8-15(12-2-3-12)16(9-20)19-17(22)10-23-14-6-4-13(18)5-7-14/h4-7,12,15-16H,2-3,8-10H2,1H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: BKHVLKZMOHYFRA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-[(4-chlorophenyl)sulfanyl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-[(4-chlorophenyl)sulfanyl]acetamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-[(4-chlorophenyl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.586485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7298166
• LogD (pH = 7.4): 1.7298167
• Log P: 1.7298167
• 摩尔折射率: 93.1935 cm^3
• 极化性: 36.4749 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5