2-methylpropyl N-{[(3S,4S)-3-hydroxy-1-(3-methylfuran-2-carbonyl)piperidin-4-yl]methyl}carbamate

• ChemBase编号: 843235
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: C(=O)(N1C[C@H]([C@H](CNC(=O)OCC(C)C)CC1)O)c1c(cco1)C
• Canonical SMILES: CC(COC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1occc1C)C
• InChI: InChI=1S/C17H26N2O5/c1-11(2)10-24-17(22)18-8-13-4-6-19(9-14(13)20)16(21)15-12(3)5-7-23-15/h5,7,11,13-14,20H,4,6,8-10H2,1-3H3,(H,18,22)/t13-,14+/m0/s1
• InChIKey: LKTKYLQUWMMBNA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl N-{[(3S,4S)-3-hydroxy-1-(3-methylfuran-2-carbonyl)piperidin-4-yl]methyl}carbamate
• IUPAC传统名: 2-methylpropyl N-{[(3S,4S)-3-hydroxy-1-(3-methylfuran-2-carbonyl)piperidin-4-yl]methyl}carbamate
• 别名: isobutyl {[(3S*,4S*)-3-hydroxy-1-(3-methyl-2-furoyl)piperidin-4-yl]methyl}carbamate

理论计算性质

JChem

• Acid pKa: 14.382594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1657789
• LogD (pH = 7.4): 1.1657788
• Log P: 1.1657789
• 摩尔折射率: 88.636 cm^3
• 极化性: 33.937027 Å^3
• 极化表面积: 92.01 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: 1.44
• LOG S: -2.9
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 6