3-[(3R,4S)-4-(dimethylamino)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 786575
• 分子式: C14H23N3O5S
• 平均质量: 345.41452
• 单一同位素质量: 345.13584185
• SMILES: S(=O)(=O)(c1c(onc1)C)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: CN([C@H]1CCN(C[C@H]1CCC(=O)O)S(=O)(=O)c1cnoc1C)C
• InChI: InChI=1S/C14H23N3O5S/c1-10-13(8-15-22-10)23(20,21)17-7-6-12(16(2)3)11(9-17)4-5-14(18)19/h8,11-12H,4-7,9H2,1-3H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: CBNUVAVMNUXZOE-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(5-methyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(5-methylisoxazol-4-yl)sulfonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7439518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0712228
• LogD (pH = 7.4): -3.0660977
• Log P: -3.0655746
• 摩尔折射率: 85.3359 cm^3
• 极化性: 33.24081 Å^3
• 极化表面积: 103.95 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: 1
• Log P: 0.01
• LOG S: -3.8
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5