N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 782105
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: n1c(sc2c1CCC2)CCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H24N4OS/c24-19(21-10-8-17-22-15-6-3-7-16(15)25-17)18(23-11-1-2-12-23)14-5-4-9-20-13-14/h4-5,9,13,18H,1-3,6-8,10-12H2,(H,21,24)
• InChIKey: VXHPTDUBSVJVCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.950019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2060906
• LogD (pH = 7.4): 1.7011596
• Log P: 1.9169266
• 摩尔折射率: 98.7765 cm^3
• 极化性: 38.16881 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.56
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6