(2S,4R)-4-amino-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 663351
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1)CCC(O)(C)C)N
• InChI: InChI=1S/C18H27N3O3/c1-18(2,24)8-7-12-5-4-6-13(9-12)17(23)21-11-14(19)10-15(21)16(22)20-3/h4-6,9,14-15,24H,7-8,10-11,19H2,1-3H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: QNDKPPKZGOEMBA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.10517
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.74748
• LogD (pH = 7.4): -1.545417
• Log P: 0.19216114
• 摩尔折射率: 93.2239 cm^3
• 极化性: 35.973465 Å^3
• 极化表面积: 95.66 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: -1.39
• LOG S: -1.75
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5