3-[(3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}phenyl)formamido]-N,N-dimethylpropanamide

• ChemBase编号: 749522
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S(=O)(=O)(N1[C@@H](CO)CCC1)c1cc(C(=O)NCCC(=O)N(C)C)ccc1
• Canonical SMILES: OC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCCC(=O)N(C)C
• InChI: InChI=1S/C17H25N3O5S/c1-19(2)16(22)8-9-18-17(23)13-5-3-7-15(11-13)26(24,25)20-10-4-6-14(20)12-21/h3,5,7,11,14,21H,4,6,8-10,12H2,1-2H3,(H,18,23)/t14-/m1/s1
• InChIKey: SUGWSMXOUSEUTK-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}phenyl)formamido]-N,N-dimethylpropanamide
• IUPAC传统名: 3-({3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]phenyl}formamido)-N,N-dimethylpropanamide
• 别名: N-[3-(dimethylamino)-3-oxopropyl]-3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.967938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.768187
• LogD (pH = 7.4): -0.7681869
• Log P: -0.7681868
• 摩尔折射率: 97.8875 cm^3
• 极化性: 38.048336 Å^3
• 极化表面积: 107.02 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: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.68
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 6