1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(3,4-dimethylphenoxy)ethan-1-one

• ChemBase编号: 453308
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C[C@H]([C@@H](C1)CCC)N(C)C)C(=O)COc1cc(c(cc1)C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H30N2O2/c1-6-7-16-11-21(12-18(16)20(4)5)19(22)13-23-17-9-8-14(2)15(3)10-17/h8-10,16,18H,6-7,11-13H2,1-5H3/t16-,18-/m1/s1
• InChIKey: UKXUIXHYFNCCLM-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(3,4-dimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
• 别名: (3S*,4R*)-1-[(3,4-dimethylphenoxy)acetyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 16.569065
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06950519
• LogD (pH = 7.4): 1.6374421
• Log P: 3.2961175
• 摩尔折射率: 94.5079 cm^3
• 极化性: 36.79997 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6