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

• ChemBase编号: 495200
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H28N2O2/c1-5-7-15-12-20(13-17(15)19(2)3)18(21)11-14-8-6-9-16(10-14)22-4/h6,8-10,15,17H,5,7,11-13H2,1-4H3/t15-,17-/m1/s1
• InChIKey: YTRNKXAZXLTDAO-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7975973
• LogD (pH = 7.4): 0.7703135
• Log P: 2.4290397
• 摩尔折射率: 89.6485 cm^3
• 极化性: 35.109837 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.61
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6