3-[(3R,4S)-4-(dimethylamino)-1-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 585693
• 分子式: C17H23N3O6S
• 平均质量: 397.44602
• 单一同位素质量: 397.13075647
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)c1cc2oc(=O)[nH]c2cc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)S(=O)(=O)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C17H23N3O6S/c1-19(2)14-7-8-20(10-11(14)3-6-16(21)22)27(24,25)12-4-5-13-15(9-12)26-17(23)18-13/h4-5,9,11,14H,3,6-8,10H2,1-2H3,(H,18,23)(H,21,22)/t11-,14+/m1/s1
• InChIKey: KNIXPIBBCHHEGK-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-3H-1,3-benzoxazol-6-ylsulfonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.4082475
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2737448
• LogD (pH = 7.4): -2.2778723
• Log P: -2.271955
• 摩尔折射率: 98.9504 cm^3
• 极化性: 38.448925 Å^3
• 极化表面积: 116.25 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: 7
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.82
• 极化表面积: 123.92 Å^2
• 可自由旋转的化学键: 5