3-{[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide

• ChemBase编号: 781367
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN(C)C)c1cc(C(=O)NC)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)S(=O)(=O)c1cccc(c1)C(=O)NC
• InChI: InChI=1S/C16H25N3O4S/c1-17-16(21)12-5-4-6-15(7-12)24(22,23)19-9-13(8-18(2)3)14(10-19)11-20/h4-7,13-14,20H,8-11H2,1-3H3,(H,17,21)/t13-,14-/m1/s1
• InChIKey: SXMDYACQOGNLIM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide
• IUPAC传统名: 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-N-methylbenzamide
• 别名: 3-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]sulfonyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.900255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.137729
• LogD (pH = 7.4): -2.6541877
• Log P: -0.84480906
• 摩尔折射率: 93.8552 cm^3
• 极化性: 36.47095 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.87
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5