(2S,4R)-4-amino-1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 755430
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1cc(c(cc1)OC)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C17H25N3O2/c1-4-5-13-8-12(6-7-16(13)22-3)10-20-11-14(18)9-15(20)17(21)19-2/h4,6-8,14-15H,1,5,9-11,18H2,2-3H3,(H,19,21)/t14-,15+/m1/s1
• InChIKey: ZWJBTHWBWRGLKE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-1-(3-allyl-4-methoxybenzyl)-4-amino-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9771887
• LogD (pH = 7.4): -0.82739365
• Log P: 1.1134331
• 摩尔折射率: 88.4164 cm^3
• 极化性: 34.548347 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: 1.52
• LOG S: -2.71
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6