(2S,4R)-4-amino-N-methyl-1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 781779
• 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(OCC(=C)C)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)OCC(=C)C)N
• InChI: InChI=1S/C17H25N3O2/c1-12(2)11-22-15-6-4-5-13(7-15)9-20-10-14(18)8-16(20)17(21)19-3/h4-7,14,16H,1,8-11,18H2,2-3H3,(H,19,21)/t14-,16+/m1/s1
• InChIKey: ZUGJXDIZOPDBPC-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.517541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1091106
• LogD (pH = 7.4): -0.9516925
• Log P: 0.9894735
• 摩尔折射率: 87.5738 cm^3
• 极化性: 34.551163 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: 1.62
• LOG S: -2.8
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6