3-[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 627331
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: N1(C(=O)CCNCCc2nc3c(s2)CCC3)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCNCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C20H25N3OS/c24-20(23-14-4-6-15-5-1-2-8-17(15)23)11-13-21-12-10-19-22-16-7-3-9-18(16)25-19/h1-2,5,8,21H,3-4,6-7,9-14H2
• InChIKey: FUEFCEUBNQBUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 3-[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• Acid pKa: 19.961489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.092532896
• LogD (pH = 7.4): 1.2516974
• Log P: 3.0124288
• 摩尔折射率: 101.0241 cm^3
• 极化性: 38.968906 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.5
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6