N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 749804
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nccnc2)C1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1nccnc1
• InChI: InChI=1S/C16H23N5O3S/c1-3-18-16(24)13-8-11(10-21(13)14(22)4-7-25-2)20-15(23)12-9-17-5-6-19-12/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H,18,24)(H,20,23)/t11-,13-/m0/s1
• InChIKey: SYBQZKJGWUTZFF-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[3-(methylthio)propanoyl]pyrrolidin-3-yl}pyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.589757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2865676
• LogD (pH = 7.4): -1.2865676
• Log P: -1.2865673
• 摩尔折射率: 94.5828 cm^3
• 极化性: 36.46727 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.65
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 7