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

• ChemBase编号: 445843
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(onc(c1)C)CN1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1onc(c1)C
• InChI: InChI=1S/C15H25N3O3/c1-11-8-13(21-16-11)10-18-7-6-14(17(2)3)12(9-18)4-5-15(19)20/h8,12,14H,4-7,9-10H2,1-3H3,(H,19,20)/t12-,14+/m1/s1
• InChIKey: SPXCSDBGJILPOD-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.182887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4622211
• LogD (pH = 7.4): -2.3879764
• Log P: -2.34322
• 摩尔折射率: 81.2466 cm^3
• 极化性: 31.186947 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.6
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6