4-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one

• ChemBase编号: 722117
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: [C@@H]1([C@@H](CN(C1)CCCC(=O)c1ccc(cc1)F)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)CCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2O/c1-4-6-16-13-22(14-18(16)21(2)3)12-5-7-19(23)15-8-10-17(20)11-9-15/h8-11,16,18H,4-7,12-14H2,1-3H3/t16-,18-/m1/s1
• InChIKey: KJIQLNYLJMSBRV-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 4-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
• 别名: 4-[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-1-(4-fluorophenyl)-1-butanone

理论计算性质

JChem

• Acid pKa: 16.395603
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14579965
• LogD (pH = 7.4): 1.3195503
• Log P: 3.426075
• 摩尔折射率: 93.7647 cm^3
• 极化性: 36.2931 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8