(2S,4R)-N-methyl-1-(oxan-4-yl)-4-[4-(thiophen-2-yl)butanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 485455
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CCCc1sccc1)C1CCOCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)CCCc1cccs1
• InChI: InChI=1S/C19H29N3O3S/c1-20-19(24)17-12-14(13-22(17)15-7-9-25-10-8-15)21-18(23)6-2-4-16-5-3-11-26-16/h3,5,11,14-15,17H,2,4,6-10,12-13H2,1H3,(H,20,24)(H,21,23)/t14-,17+/m1/s1
• InChIKey: YUNKDMPKWKTYBA-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[4-(thiophen-2-yl)butanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[4-(thiophen-2-yl)butanamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-4-{[4-(2-thienyl)butanoyl]amino}-L-prolinamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.2857097
• LogD (pH = 7.4): 0.41005817
• Log P: 0.86445177
• 摩尔折射率: 101.9404 cm^3
• 极化性: 39.811863 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.288546
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 1.91
• LOG S: -3.6
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4