(3S,5R)-1-[(4,5-dimethylfuran-2-yl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 677194
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)Cc1oc(c(c1)C)C
• Canonical SMILES: O=C([C@H]1CN(Cc2oc(c(c2)C)C)C[C@H](C1)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C20H25N3O4/c1-13-6-18(27-14(13)2)12-23-10-16(7-17(11-23)20(25)26)19(24)22-9-15-4-3-5-21-8-15/h3-6,8,16-17H,7,9-12H2,1-2H3,(H,22,24)(H,25,26)/t16-,17+/m1/s1
• InChIKey: OCOOVVJPEWTZFJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(4,5-dimethylfuran-2-yl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[(4,5-dimethylfuran-2-yl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(4,5-dimethyl-2-furyl)methyl]-5-{[(3-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.61169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5784378
• LogD (pH = 7.4): -1.5165604
• Log P: -1.5131373
• 摩尔折射率: 100.6709 cm^3
• 极化性: 38.535763 Å^3
• 极化表面积: 95.67 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: 2
• Log P: 0.84
• LOG S: -1.32
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 6