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

• ChemBase编号: 865166
• 分子式: C19H27FN2O
• 平均质量: 318.4288832
• 单一同位素质量: 318.21074171
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C1CC1)C(=O)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCC(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C19H27FN2O/c1-21(2)18-13-22(12-17(18)15-8-9-15)19(23)5-3-4-14-6-10-16(20)11-7-14/h6-7,10-11,15,17-18H,3-5,8-9,12-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: WMQYBEWGUWATOC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.23615651
• LogD (pH = 7.4): 1.3244419
• Log P: 2.9972746
• 摩尔折射率: 90.7491 cm^3
• 极化性: 35.19395 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.01
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6