3-{[3-(1H-imidazol-1-yl)propyl]amino}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 693631
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)CCNCCCn2cncc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCNCCCn1cncc1
• InChI: InChI=1S/C18H24N4O/c23-18(6-9-19-8-3-11-21-13-10-20-15-21)22-12-7-16-4-1-2-5-17(16)14-22/h1-2,4-5,10,13,15,19H,3,6-9,11-12,14H2
• InChIKey: SDWHOEDYKAIJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(1H-imidazol-1-yl)propyl]amino}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{[3-(imidazol-1-yl)propyl]amino}propan-1-one
• 别名: 3-(3,4-dihydroisoquinolin-2(1H)-yl)-N-[3-(1H-imidazol-1-yl)propyl]-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): -2.8396523
• LogD (pH = 7.4): -1.4669633
• Log P: 0.89377534
• 摩尔折射率: 91.8211 cm^3
• 极化性: 35.23185 Å^3
• 极化表面积: 50.16 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: 1.23
• LOG S: -2.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7