N-{[(3S,4S)-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-hydroxypiperidin-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 491631
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: c1(CC(=O)N2C[C@H]([C@H](CNC(=O)c3occc3)CC2)O)c(onc1C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccco1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H23N3O5/c1-11-14(12(2)26-20-11)8-17(23)21-6-5-13(15(22)10-21)9-19-18(24)16-4-3-7-25-16/h3-4,7,13,15,22H,5-6,8-10H2,1-2H3,(H,19,24)/t13-,15+/m0/s1
• InChIKey: YLYALSLEGWTWDJ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-hydroxypiperidin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[(3S,4S)-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-hydroxypiperidin-4-yl]methyl}furan-2-carboxamide
• 别名: N-({(3S*,4S*)-1-[(3,5-dimethylisoxazol-4-yl)acetyl]-3-hydroxypiperidin-4-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.904094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68146765
• LogD (pH = 7.4): -0.68142086
• Log P: -0.68142015
• 摩尔折射率: 94.1321 cm^3
• 极化性: 35.10197 Å^3
• 极化表面积: 108.81 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: 6
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.81
• 极化表面积: 108.81 Å^2
• 可自由旋转的化学键: 5