N-cyclobutyl-4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 474422
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N(C)C)c1ccc(C(=O)NC2CCC2)cc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)S(=O)(=O)c1ccc(cc1)C(=O)NC1CCC1)C
• InChI: InChI=1S/C17H25N3O4S/c1-19(2)15-10-20(11-16(15)21)25(23,24)14-8-6-12(7-9-14)17(22)18-13-4-3-5-13/h6-9,13,15-16,21H,3-5,10-11H2,1-2H3,(H,18,22)/t15-,16-/m0/s1
• InChIKey: XVILACDJYFFMIH-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-cyclobutyl-4-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-ylsulfonyl]benzamide
• 别名: N-cyclobutyl-4-{[(3S*,4S*)-3-(dimethylamino)-4-hydroxy-1-pyrrolidinyl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.808792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6205251
• LogD (pH = 7.4): -0.02030567
• Log P: 0.28763
• 摩尔折射率: 95.4794 cm^3
• 极化性: 37.587387 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.37
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4