N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 366383
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C(=O)CC2CCCC2)C1)c1ccccc1)C
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)NS(=O)(=O)C)c1ccccc1)CC1CCCC1
• InChI: InChI=1S/C18H26N2O3S/c1-24(22,23)19-17-13-20(18(21)11-14-7-5-6-8-14)12-16(17)15-9-3-2-4-10-15/h2-4,9-10,14,16-17,19H,5-8,11-13H2,1H3/t16-,17+/m1/s1
• InChIKey: XCJHIZRYDNVPBO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-1-(cyclopentylacetyl)-4-phenyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.223441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3528222
• LogD (pH = 7.4): 1.3522526
• Log P: 1.3528298
• 摩尔折射率: 93.5082 cm^3
• 极化性: 37.496174 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.84
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4