(2S,4R)-1-[(2-aminopyridin-3-yl)methyl]-N,N-diethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 327685
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CSC)Cc1c(nccc1)N
• Canonical SMILES: CSCC(=O)N[C@H]1CN([C@@H](C1)C(=O)N(CC)CC)Cc1cccnc1N
• InChI: InChI=1S/C18H29N5O2S/c1-4-22(5-2)18(25)15-9-14(21-16(24)12-26-3)11-23(15)10-13-7-6-8-20-17(13)19/h6-8,14-15H,4-5,9-12H2,1-3H3,(H2,19,20)(H,21,24)/t14-,15+/m1/s1
• InChIKey: NTAYDNYVWZGXAO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-aminopyridin-3-yl)methyl]-N,N-diethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-aminopyridin-3-yl)methyl]-N,N-diethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-[(2-aminopyridin-3-yl)methyl]-N,N-diethyl-4-{[(methylthio)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.382884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8873
• LogD (pH = 7.4): 0.05741135
• Log P: 0.09010605
• 摩尔折射率: 106.8408 cm^3
• 极化性: 40.795647 Å^3
• 极化表面积: 91.56 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: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.06
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 8