(3S,4R)-N,N-dimethyl-1-(3-methylthiophene-2-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 503740
• 分子式: C15H24N2OS
• 平均质量: 280.42886
• 单一同位素质量: 280.1609344
• SMILES: N1(C(=O)c2c(ccs2)C)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1sccc1C
• InChI: InChI=1S/C15H24N2OS/c1-5-6-12-9-17(10-13(12)16(3)4)15(18)14-11(2)7-8-19-14/h7-8,12-13H,5-6,9-10H2,1-4H3/t12-,13-/m1/s1
• InChIKey: JXDJDBSYSCIVDS-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.19354852
• LogD (pH = 7.4): 1.374616
• Log P: 3.0328484
• 摩尔折射率: 81.065 cm^3
• 极化性: 30.956312 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.31
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4