3-[(3R,4S)-4-(dimethylamino)-1-[(furan-2-ylmethyl)carbamoyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 449525
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: N1(C(=O)NCc2occc2)C[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)C(=O)NCc1ccco1
• InChI: InChI=1S/C16H25N3O4/c1-18(2)14-7-8-19(11-12(14)5-6-15(20)21)16(22)17-10-13-4-3-9-23-13/h3-4,9,12,14H,5-8,10-11H2,1-2H3,(H,17,22)(H,20,21)/t12-,14+/m1/s1
• InChIKey: VMYHHBAKNNRPMH-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(furan-2-ylmethyl)carbamoyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(furan-2-ylmethyl)carbamoyl]piperidin-3-yl]propanoic acid
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{[(2-furylmethyl)amino]carbonyl}piperidin-3-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1935554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5808246
• LogD (pH = 7.4): -2.5647845
• Log P: -2.5644836
• 摩尔折射率: 85.5711 cm^3
• 极化性: 33.00279 Å^3
• 极化表面积: 86.02 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.02
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6