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

• ChemBase编号: 607068
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)C(Oc2ccc(cc2)C)(C)C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)C(Oc1ccc(cc1)C)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-5-6-14-11-20(12-16(14)19)17(21)18(3,4)22-15-9-7-13(2)8-10-15/h7-10,14,16H,5-6,11-12,19H2,1-4H3/t14-,16-/m0/s1
• InChIKey: RBFCHPKSYMMRIL-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0113696605
• LogD (pH = 7.4): 0.9864008
• Log P: 2.968598
• 摩尔折射率: 88.6046 cm^3
• 极化性: 35.03421 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.99
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5