3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzene-1-sulfonamide

• ChemBase编号: 697906
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C16H25N3O4S/c1-11-4-5-14(24(17,22)23)6-15(11)16(21)19-8-12(7-18(2)3)13(9-19)10-20/h4-6,12-13,20H,7-10H2,1-3H3,(H2,17,22,23)/t12-,13-/m1/s1
• InChIKey: QKJPXOIRFDPNGK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzene-1-sulfonamide
• IUPAC传统名: 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonamide
• 别名: 3-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.232394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8477252
• LogD (pH = 7.4): -2.3643637
• Log P: -0.8046796
• 摩尔折射率: 93.9997 cm^3
• 极化性: 36.39781 Å^3
• 极化表面积: 103.94 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: -1.64
• LOG S: -1.7
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 5