(3R)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 463121
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)[C@@H]1NCc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H20N4O2/c25-19(18-11-14-5-1-2-6-15(14)12-22-18)21-9-10-24-20(26)17-8-4-3-7-16(17)13-23-24/h1-8,13,18,22H,9-12H2,(H,21,25)/t18-/m1/s1
• InChIKey: FGWBXOMOQDYYLN-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-[2-(1-oxophthalazin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.063486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5975383
• LogD (pH = 7.4): 1.1236874
• Log P: 1.7201962
• 摩尔折射率: 100.2696 cm^3
• 极化性: 37.63178 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4