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

• ChemBase编号: 588082
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)Cc1sccc1)C1CCOCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)Cc1cccs1
• InChI: InChI=1S/C17H25N3O3S/c1-18-17(22)15-9-12(11-20(15)13-4-6-23-7-5-13)19-16(21)10-14-3-2-8-24-14/h2-3,8,12-13,15H,4-7,9-11H2,1H3,(H,18,22)(H,19,21)/t12-,15+/m1/s1
• InChIKey: KMAPNJFAWPCKKU-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0958805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1272643
• LogD (pH = 7.4): -0.44729856
• Log P: -0.024685537
• 摩尔折射率: 92.5844 cm^3
• 极化性: 36.143604 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.51
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5