2-(methylsulfanyl)-N-[(3R,4S)-4-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 653551
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: [C@H]1([C@H](CN(C1)CCc1ncccc1)C(C)C)NC(=O)CSC
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCc1ccccn1
• InChI: InChI=1S/C17H27N3OS/c1-13(2)15-10-20(9-7-14-6-4-5-8-18-14)11-16(15)19-17(21)12-22-3/h4-6,8,13,15-16H,7,9-12H2,1-3H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: BSRWNNDHCDQWFT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[(3R,4S)-4-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.528585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0104612
• LogD (pH = 7.4): 0.75692147
• Log P: 1.8100054
• 摩尔折射率: 92.6274 cm^3
• 极化性: 36.52171 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.64
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7