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

• ChemBase编号: 617503
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@H]([C@H](CNC(=O)OCC(C)(C)C)CC1)O
• Canonical SMILES: O=C(OCC(C)(C)C)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H27N3O4/c1-17(2,3)11-24-16(23)19-9-12-6-8-20(10-14(12)21)15(22)13-5-4-7-18-13/h4-5,7,12,14,18,21H,6,8-11H2,1-3H3,(H,19,23)/t12-,14+/m0/s1
• InChIKey: CHFBGQMNGQMBOJ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl N-{[(3S,4S)-3-hydroxy-1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}carbamate
• IUPAC传统名: 2,2-dimethylpropyl N-{[(3S,4S)-3-hydroxy-1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}carbamate
• 别名: 2,2-dimethylpropyl {[(3S*,4S*)-3-hydroxy-1-(1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]methyl}carbamate

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.679583
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.96999687
• LogD (pH = 7.4): 0.9699967
• Log P: 0.9699969
• 摩尔折射率: 90.2383 cm^3
• 极化性: 34.816067 Å^3
• 极化表面积: 94.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: -0.48
• LOG S: -2.56
• 极化表面积: 94.66 Å^2