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

• ChemBase编号: 611144
• 分子式: C16H27N5OS
• 平均质量: 337.48348
• 单一同位素质量: 337.19363151
• SMILES: N1(c2c(nccn2)N(C)C)C[C@@H]([C@H](C1)NC(=O)CSC)C(C)C
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1nccnc1N(C)C
• InChI: InChI=1S/C16H27N5OS/c1-11(2)12-8-21(9-13(12)19-14(22)10-23-5)16-15(20(3)4)17-6-7-18-16/h6-7,11-13H,8-10H2,1-5H3,(H,19,22)/t12-,13+/m1/s1
• InChIKey: UBEBPCBXWCOINN-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.280812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7368737
• LogD (pH = 7.4): 1.737447
• Log P: 1.7374543
• 摩尔折射率: 97.2348 cm^3
• 极化性: 36.46454 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.01
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6