3-(4-methyl-1,3-thiazol-5-yl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide

• ChemBase编号: 767934
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: n1c(c(sc1)CCC(=O)NCC1CN(Cc2c(C)cccc2)CC1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C20H27N3OS/c1-15-5-3-4-6-18(15)13-23-10-9-17(12-23)11-21-20(24)8-7-19-16(2)22-14-25-19/h3-6,14,17H,7-13H2,1-2H3,(H,21,24)
• InChIKey: NKIAMGINQWONKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• 别名: N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.717317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6200849
• LogD (pH = 7.4): 0.78580135
• Log P: 2.7171881
• 摩尔折射率: 103.6466 cm^3
• 极化性: 39.793774 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.58
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7