(2S,4S)-4-amino-1-{[2-(2-hydroxyethoxy)phenyl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 786555
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C17H27N3O3/c1-12(2)19-17(22)15-9-14(18)11-20(15)10-13-5-3-4-6-16(13)23-8-7-21/h3-6,12,14-15,21H,7-11,18H2,1-2H3,(H,19,22)/t14-,15-/m0/s1
• InChIKey: NGYVEWZCGOWBTG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[2-(2-hydroxyethoxy)phenyl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{[2-(2-hydroxyethoxy)phenyl]methyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[2-(2-hydroxyethoxy)benzyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.910193
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9661329
• LogD (pH = 7.4): -1.8416028
• Log P: 0.09814339
• 摩尔折射率: 89.5888 cm^3
• 极化性: 35.411434 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.42
• LOG S: -1.9
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 7