(2S,4R)-4-amino-N,N-diethyl-1-[(3-methylphenyl)methanesulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 700300
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N)Cc1cc(ccc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1S(=O)(=O)Cc1cccc(c1)C)N)CC
• InChI: InChI=1S/C17H27N3O3S/c1-4-19(5-2)17(21)16-10-15(18)11-20(16)24(22,23)12-14-8-6-7-13(3)9-14/h6-9,15-16H,4-5,10-12,18H2,1-3H3/t15-,16+/m1/s1
• InChIKey: PLEPOIXPNAGPOF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[(3-methylphenyl)methanesulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-[(3-methylphenyl)methanesulfonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[(3-methylbenzyl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 17.979773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.436681
• LogD (pH = 7.4): -1.2139395
• Log P: 0.4973694
• 摩尔折射率: 95.097 cm^3
• 极化性: 37.83219 Å^3
• 极化表面积: 83.71 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: 1
• Log P: 1.3
• LOG S: -2.89
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5