2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 431452
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)CC(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O3/c1-15-11-24(12-16(2)28-15)21(27)14-25-20(26)9-19(10-22-25)23-8-7-17-5-3-4-6-18(17)13-23/h3-6,9-10,15-16H,7-8,11-14H2,1-2H3/t15-,16+
• InChIKey: CCPWTCFMHYLEEL-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.566046
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0997303
• LogD (pH = 7.4): 1.0997305
• Log P: 1.0997305
• 摩尔折射率: 108.0863 cm^3
• 极化性: 40.43233 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.72
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3