(2S,4S)-4-amino-N-ethyl-1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 850032
• 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(ccc1OC)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(ccc1OC)C(C)C)N
• InChI: InChI=1S/C18H29N3O2/c1-5-20-18(22)16-9-15(19)11-21(16)10-14-8-13(12(2)3)6-7-17(14)23-4/h6-8,12,15-16H,5,9-11,19H2,1-4H3,(H,20,22)/t15-,16-/m0/s1
• InChIKey: JXVWKKDFNLMJIQ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[(5-isopropyl-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-(5-isopropyl-2-methoxybenzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.683411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4392124
• LogD (pH = 7.4): -0.32273623
• Log P: 1.6166795
• 摩尔折射率: 93.0685 cm^3
• 极化性: 36.554554 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.24
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6