1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one

• ChemBase编号: 672765
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(C(=O)CCc2c(C)cccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C17H26N2O/c1-3-6-15-11-19(12-16(15)18)17(20)10-9-14-8-5-4-7-13(14)2/h4-5,7-8,15-16H,3,6,9-12,18H2,1-2H3/t15-,16-/m0/s1
• InChIKey: CUGLXFRPSSOTOQ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(2-methylphenyl)propanoyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.25090137
• LogD (pH = 7.4): 0.7468251
• Log P: 2.7290726
• 摩尔折射率: 82.7582 cm^3
• 极化性: 32.530453 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.93
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5