(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 754978
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1c(C)noc1C
• InChI: InChI=1S/C15H27N3O/c1-6-7-13-8-18(10-15(13)17(4)5)9-14-11(2)16-19-12(14)3/h13,15H,6-10H2,1-5H3/t13-,15-/m1/s1
• InChIKey: QUXTYIPHUXDSNK-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7601447
• LogD (pH = 7.4): -0.44087115
• Log P: 1.9454267
• 摩尔折射率: 79.988 cm^3
• 极化性: 30.571754 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.66
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5