N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-phenylpyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 561330
• 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)C2CCC2)C1)c1ccccc1)C
• Canonical SMILES: O=C(C1CCC1)N[C@H]1CN(C[C@@H]1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H26N2O3S/c1-24(22,23)11-10-20-12-16(14-6-3-2-4-7-14)17(13-20)19-18(21)15-8-5-9-15/h2-4,6-7,15-17H,5,8-13H2,1H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: BMAQCGYLBBGAFC-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.369483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2382951
• LogD (pH = 7.4): 0.63947433
• Log P: 0.67741907
• 摩尔折射率: 94.5273 cm^3
• 极化性: 37.881237 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 1.21
• LOG S: -2.79
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6