1-methanesulfonyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 581418
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: S(=O)(=O)(N1C(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H22N4O4S/c1-13-7-8-15(12-20-13)26-18-14(5-3-9-19-18)11-21-17(23)16-6-4-10-22(16)27(2,24)25/h3,5,7-9,12,16H,4,6,10-11H2,1-2H3,(H,21,23)
• InChIKey: IUZFZFDLXQKSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: 1-methanesulfonyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-(methylsulfonyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.288095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19716863
• LogD (pH = 7.4): -0.062233806
• Log P: -0.060183726
• 摩尔折射率: 99.3947 cm^3
• 极化性: 39.365253 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.34
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5