(3S,4S)-N-(2,5-di-tert-butylphenyl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 771225
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(=O)Nc2c(ccc(c2)C(C)(C)C)C(C)(C)C)C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)C(=O)Nc1cc(ccc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C21H34N2O3/c1-20(2,3)16-7-8-17(21(4,5)6)18(9-16)22-19(26)23-10-14(12-24)15(11-23)13-25/h7-9,14-15,24-25H,10-13H2,1-6H3,(H,22,26)/t14-,15-/m0/s1
• InChIKey: VRTLIBOKGXBWMM-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(2,5-di-tert-butylphenyl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(2,5-di-tert-butylphenyl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(2,5-di-tert-butylphenyl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.352606
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7603745
• LogD (pH = 7.4): 2.7603743
• Log P: 2.7603745
• 摩尔折射率: 106.8669 cm^3
• 极化性: 40.633972 Å^3
• 极化表面积: 72.8 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: 3
• 质子供体: 3
• Log P: 2.46
• LOG S: -3.94
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5