N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2-phenylacetamide

• ChemBase编号: 529289
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)Cc2ccccc2)C1)C1CC1)C
• Canonical SMILES: O=C(Cc1ccccc1)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H26N2O3S/c1-24(22,23)10-9-20-12-16(15-7-8-15)17(13-20)19-18(21)11-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: MALZKFXDNVIVCW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2-phenylacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.358179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9825409
• LogD (pH = 7.4): 0.30454463
• Log P: 0.4214519
• 摩尔折射率: 94.5014 cm^3
• 极化性: 37.880856 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.38
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7