N-{3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase编号: 640467
• 分子式: C15H21FN2O3S
• 平均质量: 328.4022432
• 单一同位素质量: 328.12569176
• SMILES: S(=O)(=O)(N(CCC(=O)N1C(c2ccc(cc2)F)CCC1)C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H21FN2O3S/c1-17(22(2,20)21)11-9-15(19)18-10-3-4-14(18)12-5-7-13(16)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3
• InChIKey: AXYHXKYTWHALSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[2-(4-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

Provided by Chembridge

• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.05

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6002477
• LogD (pH = 7.4): 0.60024774
• Log P: 0.60024774
• 摩尔折射率: 82.3001 cm^3
• 极化性: 32.42624 Å^3
• 极化表面积: 57.69 Å^2