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

• ChemBase编号: 661534
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CSC)Cc1c(nccc1)N
• Canonical SMILES: CSCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NCC)Cc1cccnc1N
• InChI: InChI=1S/C16H25N5O2S/c1-3-18-16(23)13-7-12(20-14(22)10-24-2)9-21(13)8-11-5-4-6-19-15(11)17/h4-6,12-13H,3,7-10H2,1-2H3,(H2,17,19)(H,18,23)(H,20,22)/t12-,13+/m1/s1
• InChIKey: OWFOMEYBAUIRMV-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.015171
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2601172
• LogD (pH = 7.4): -0.51030946
• Log P: -0.49037796
• 摩尔折射率: 97.1955 cm^3
• 极化性: 37.120827 Å^3
• 极化表面积: 100.35 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: 4
• 质子供体: 3
• Log P: -1.09
• LOG S: -2.14
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 7