N-{[(3S,4S)-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-hydroxypiperidin-4-yl]methyl}-2,2-dimethylpropanamide

• ChemBase编号: 737552
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C[C@H]([C@H](CNC(=O)C(C)(C)C)CC1)O)C/C(=C/c1occc1)/C
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CC[C@H]([C@@H](C1)O)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-14(10-16-6-5-9-24-16)12-21-8-7-15(17(22)13-21)11-20-18(23)19(2,3)4/h5-6,9-10,15,17,22H,7-8,11-13H2,1-4H3,(H,20,23)/b14-10+/t15-,17+/m0/s1
• InChIKey: VHICABAMRVMJML-SDIQTFFVSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-hydroxypiperidin-4-yl]methyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{[(3S,4S)-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-hydroxypiperidin-4-yl]methyl}-2,2-dimethylpropanamide
• 别名: N-({(3S*,4S*)-1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]-3-hydroxypiperidin-4-yl}methyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.503377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23077697
• LogD (pH = 7.4): 1.5086782
• Log P: 2.084981
• 摩尔折射率: 96.2009 cm^3
• 极化性: 37.275696 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.54
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6