3-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzene-1-sulfonamide

• ChemBase编号: 742436
• 分子式: C18H29N3O5S
• 平均质量: 399.50496
• 单一同位素质量: 399.18279204
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(ccc1C)S(=O)(=O)N)CC
• InChI: InChI=1S/C18H29N3O5S/c1-3-20(6-7-22)9-14-10-21(11-15(14)12-23)18(24)17-8-16(27(19,25)26)5-4-13(17)2/h4-5,8,14-15,22-23H,3,6-7,9-12H2,1-2H3,(H2,19,25,26)/t14-,15-/m1/s1
• InChIKey: JJGGVTBEUMYBAZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzene-1-sulfonamide
• IUPAC传统名: 3-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonamide
• 别名: 3-{[(3R*,4R*)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.238874
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.2040353
• LogD (pH = 7.4): -2.758532
• Log P: -1.1471599
• 摩尔折射率: 105.0406 cm^3
• 极化性: 40.718914 Å^3
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.5
• LOG S: -2.14
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 8