(2S,4R)-4-amino-1-[(5-tert-butyl-2-hydroxyphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 467897
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1cc(C(C)(C)C)ccc1O
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cc(ccc1O)C(C)(C)C)N
• InChI: InChI=1S/C18H29N3O2/c1-5-20-17(23)15-9-14(19)11-21(15)10-12-8-13(18(2,3)4)6-7-16(12)22/h6-8,14-15,22H,5,9-11,19H2,1-4H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: KYMUBCGDUIZUAP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(5-tert-butyl-2-hydroxyphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(5-tert-butyl-2-hydroxyphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(5-tert-butyl-2-hydroxybenzyl)-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.809287
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6035687
• LogD (pH = 7.4): -0.10058037
• Log P: 1.0211154
• 摩尔折射率: 93.0613 cm^3
• 极化性: 36.4813 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 3
• Log P: 2.12
• LOG S: -2.76
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5