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

• ChemBase编号: 518176
• 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)C2(CC2)C)C1)c1ccccc1)C
• Canonical SMILES: O=C(C1(C)CC1)N[C@H]1CN(C[C@@H]1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H26N2O3S/c1-18(8-9-18)17(21)19-16-13-20(10-11-24(2,22)23)12-15(16)14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: KQAGYOULOJBNCN-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.318597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1006026
• LogD (pH = 7.4): 0.75335723
• Log P: 0.78886473
• 摩尔折射率: 94.4273 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: 1.19
• LOG S: -2.77
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6