N-({1-[(2-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 700732
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(nc3c(c2)cccc3)OC)CC1)C
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCC(C1)CNS(=O)(=O)C
• InChI: InChI=1S/C17H23N3O3S/c1-23-17-15(9-14-5-3-4-6-16(14)19-17)12-20-8-7-13(11-20)10-18-24(2,21)22/h3-6,9,13,18H,7-8,10-12H2,1-2H3
• InChIKey: WWWHPLXWPQIWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(2-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• 别名: N-({1-[(2-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• 摩尔折射率: 93.8435 cm^3
• 极化性: 38.452427 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.295476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1555357
• LogD (pH = 7.4): 0.56784505
• Log P: 1.0917355

Provided by Chembridge

• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.81