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

• ChemBase编号: 664290
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: n1c(sc2c1CCC2)CCNCCC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCNCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C20H25N3OS/c24-20(23-13-10-15-4-1-2-5-16(15)14-23)9-12-21-11-8-19-22-17-6-3-7-18(17)25-19/h1-2,4-5,21H,3,6-14H2
• InChIKey: HMZIZNJHQQQYCG-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-tetrahydroisoquinolin-2-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-1H-isoquinolin-2-yl)propan-1-one
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47072983
• LogD (pH = 7.4): 0.8731449
• Log P: 2.6343746
• 摩尔折射率: 101.2581 cm^3
• 极化性: 38.978184 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: 2.38
• LOG S: -3.82
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6