(2S,4R)-1-(1-ethylpiperidin-4-yl)-N-methyl-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 644732
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)Cc1cscc1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NC(=O)Cc1cscc1
• InChI: InChI=1S/C19H30N4O2S/c1-3-22-7-4-16(5-8-22)23-12-15(11-17(23)19(25)20-2)21-18(24)10-14-6-9-26-13-14/h6,9,13,15-17H,3-5,7-8,10-12H2,1-2H3,(H,20,25)(H,21,24)/t15-,17+/m1/s1
• InChIKey: JFFUFUMEXJNHKZ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1-ethylpiperidin-4-yl)-N-methyl-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1-ethylpiperidin-4-yl)-N-methyl-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(1-ethylpiperidin-4-yl)-N-methyl-4-[(3-thienylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.326359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6002667
• LogD (pH = 7.4): -1.6225493
• Log P: 0.26530302
• 摩尔折射率: 104.5245 cm^3
• 极化性: 40.624733 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.4
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6