(3S,4R)-1-[4-(3-fluorophenyl)benzoyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 718283
• 分子式: C22H27FN2O
• 平均质量: 354.4609832
• 单一同位素质量: 354.21074171
• SMILES: N1(C(=O)c2ccc(c3cc(F)ccc3)cc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C22H27FN2O/c1-15(2)20-13-25(14-21(20)24(3)4)22(26)17-10-8-16(9-11-17)18-6-5-7-19(23)12-18/h5-12,15,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1
• InChIKey: JNGUWACBKVTQHG-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(3-fluorophenyl)benzoyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[4-(3-fluorophenyl)benzoyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(3'-fluoro-4-biphenylyl)carbonyl]-4-isopropyl-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): 1.0053387
• LogD (pH = 7.4): 2.565769
• Log P: 4.238923
• 摩尔折射率: 104.4341 cm^3
• 极化性: 41.14506 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.46
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4