(2S,4S)-N-ethyl-1-[3-(methylsulfanyl)propanoyl]-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 770654
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cnccc1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)Cc1cccnc1
• InChI: InChI=1S/C18H26N4O3S/c1-3-20-18(25)15-10-14(12-22(15)17(24)6-8-26-2)21-16(23)9-13-5-4-7-19-11-13/h4-5,7,11,14-15H,3,6,8-10,12H2,1-2H3,(H,20,25)(H,21,23)/t14-,15-/m0/s1
• InChIKey: XWWFUEXHPNASFM-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[3-(methylsulfanyl)propanoyl]-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[3-(methylsulfanyl)propanoyl]-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[3-(methylthio)propanoyl]-4-[(pyridin-3-ylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.943868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5556222
• LogD (pH = 7.4): -0.47572684
• Log P: -0.47457984
• 摩尔折射率: 101.1631 cm^3
• 极化性: 39.358757 Å^3
• 极化表面积: 91.4 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: -0.98
• LOG S: -1.13
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8