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

• ChemBase编号: 676040
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)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)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C18H27FN2O/c1-5-6-15-11-21(12-17(15)20(3)4)18(22)10-14-7-8-16(19)13(2)9-14/h7-9,15,17H,5-6,10-12H2,1-4H3/t15-,17-/m1/s1
• InChIKey: MYXVYLYHBKUKQR-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(4-fluoro-3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(4-fluoro-3-methylphenyl)ethanone
• 别名: (3S*,4R*)-1-[(4-fluoro-3-methylphenyl)acetyl]-N,N-dimethyl-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): 0.016197301
• LogD (pH = 7.4): 1.5841081
• Log P: 3.2428343
• 摩尔折射率: 88.4429 cm^3
• 极化性: 34.003757 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5