6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 578434
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C17H26N4O3/c1-12-10-21(11-13(2)24-12)14-6-8-20(9-7-14)17(23)15-4-5-16(22)19(3)18-15/h4-5,12-14H,6-11H2,1-3H3/t12-,13+
• InChIKey: PMZGVIZPESVVPK-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-2-methylpyridazin-3-one
• 别名: 6-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3469763
• LogD (pH = 7.4): -0.57804936
• Log P: 0.16823784
• 摩尔折射率: 92.1078 cm^3
• 极化性: 35.008343 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.92
• LOG S: -2.16
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2