5-{[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl}-2-methoxy-N-methylbenzamide

• ChemBase编号: 647858
• 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)CCC)N)c1cc(C(=O)NC)c(cc1)OC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1ccc(c(c1)C(=O)NC)OC
• InChI: InChI=1S/C16H25N3O4S/c1-4-5-11-9-19(10-14(11)17)24(21,22)12-6-7-15(23-3)13(8-12)16(20)18-2/h6-8,11,14H,4-5,9-10,17H2,1-3H3,(H,18,20)/t11-,14-/m0/s1
• InChIKey: JFGNREBLGZQXJI-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl}-2-methoxy-N-methylbenzamide
• IUPAC传统名: 5-[(3R,4S)-3-amino-4-propylpyrrolidin-1-ylsulfonyl]-2-methoxy-N-methylbenzamide
• 别名: 5-{[(3R*,4S*)-3-amino-4-propyl-1-pyrrolidinyl]sulfonyl}-2-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.097358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5135999
• LogD (pH = 7.4): -1.493198
• Log P: 0.46295276
• 摩尔折射率: 92.5824 cm^3
• 极化性: 36.527184 Å^3
• 极化表面积: 101.73 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: 1.8
• LOG S: -3.33
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5