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

• ChemBase编号: 645527
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CSc1ccccc1)C1CCOCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)CSc1ccccc1
• InChI: InChI=1S/C19H27N3O3S/c1-20-19(24)17-11-14(12-22(17)15-7-9-25-10-8-15)21-18(23)13-26-16-5-3-2-4-6-16/h2-6,14-15,17H,7-13H2,1H3,(H,20,24)(H,21,23)/t14-,17+/m1/s1
• InChIKey: VXUDTACVOBPFBQ-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.067867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5570441
• LogD (pH = 7.4): -0.024444908
• Log P: 0.21955135
• 摩尔折射率: 103.378 cm^3
• 极化性: 40.501076 Å^3
• 极化表面积: 70.67 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: 1.79
• LOG S: -3.48
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6