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

• ChemBase编号: 511829
• 分子式: C14H22FN3O2S
• 平均质量: 315.4067832
• 单一同位素质量: 315.14167618
• SMILES: S(=O)(=O)(N(CCNC1CN(c2ccc(cc2)F)CC1)C)C
• Canonical SMILES: Fc1ccc(cc1)N1CCC(C1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H22FN3O2S/c1-17(21(2,19)20)10-8-16-13-7-9-18(11-13)14-5-3-12(15)4-6-14/h3-6,13,16H,7-11H2,1-2H3
• InChIKey: PWFLWFWTMNHUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[1-(4-fluorophenyl)pyrrolidin-3-yl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(2-{[1-(4-fluorophenyl)pyrrolidin-3-yl]amino}ethyl)-N-methylmethanesulfonamide
• 别名: N-(2-{[1-(4-fluorophenyl)pyrrolidin-3-yl]amino}ethyl)-N-methylmethanesulfonamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.37
• 极化表面积: 52.65 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.238497
• LogD (pH = 7.4): -0.5575127
• Log P: 0.54836774
• 摩尔折射率: 81.8853 cm^3
• 极化性: 32.010567 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5