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

• ChemBase编号: 817975
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C[C@H]([C@@H](C1)CCC)N(C)C)C(=O)COc1c(OC)cccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)COc1ccccc1OC
• InChI: InChI=1S/C18H28N2O3/c1-5-8-14-11-20(12-15(14)19(2)3)18(21)13-23-17-10-7-6-9-16(17)22-4/h6-7,9-10,14-15H,5,8,11-13H2,1-4H3/t14-,15-/m1/s1
• InChIKey: PJUPUZLONZKKBE-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.564636
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1150088
• LogD (pH = 7.4): 0.45292804
• Log P: 2.1116035
• 摩尔折射率: 90.8887 cm^3
• 极化性: 35.786118 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.33
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7