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

• ChemBase编号: 540944
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)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)N1CCNCC1
• InChI: InChI=1S/C16H25N5O3/c1-12-9-20(10-13(2)24-12)16(23)11-21-15(22)7-14(8-18-21)19-5-3-17-4-6-19/h7-8,12-13,17H,3-6,9-11H2,1-2H3/t12-,13+
• InChIKey: SEFHIRZPPAFIPL-BETUJISGSA-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-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-5-piperazin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.566046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2257285
• LogD (pH = 7.4): -2.7351308
• Log P: -1.2005595
• 摩尔折射率: 90.9195 cm^3
• 极化性: 34.32724 Å^3
• 极化表面积: 77.48 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: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.77
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3