N-[(3R,4S)-1-(2-ethoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 757977
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: [C@H]1([C@H](CN(C1)CCOCC)C(C)C)NC(=O)Cc1sccc1
• Canonical SMILES: CCOCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)Cc1cccs1
• InChI: InChI=1S/C17H28N2O2S/c1-4-21-8-7-19-11-15(13(2)3)16(12-19)18-17(20)10-14-6-5-9-22-14/h5-6,9,13,15-16H,4,7-8,10-12H2,1-3H3,(H,18,20)/t15-,16+/m1/s1
• InChIKey: ZIDHCBLBHAQUCC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-ethoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(2-ethoxyethyl)-4-isopropylpyrrolidin-3-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(2-ethoxyethyl)-4-isopropyl-3-pyrrolidinyl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.690674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6269718
• LogD (pH = 7.4): 1.0649395
• Log P: 2.428199
• 摩尔折射率: 90.9182 cm^3
• 极化性: 35.618202 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.33
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8