N-[(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 678145
• 分子式: C16H25FN2O3S
• 平均质量: 344.4447032
• 单一同位素质量: 344.15699189
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1cc(c(cc1)OC)F)C(C)C)C
• Canonical SMILES: COc1ccc(cc1F)CN1C[C@@H]([C@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H25FN2O3S/c1-11(2)13-9-19(10-15(13)18-23(4,20)21)8-12-5-6-16(22-3)14(17)7-12/h5-7,11,13,15,18H,8-10H2,1-4H3/t13-,15+/m1/s1
• InChIKey: AOGKTAROOLOAIN-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-1-(3-fluoro-4-methoxybenzyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.455408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35726243
• LogD (pH = 7.4): 1.2527426
• Log P: 1.575688
• 摩尔折射率: 88.4075 cm^3
• 极化性: 35.224667 Å^3
• 极化表面积: 58.64 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: 2.03
• LOG S: -2.44
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5