4-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 529296
• 分子式: C15H23N3O5
• 平均质量: 325.36022
• 单一同位素质量: 325.16377085
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C15H23N3O5/c1-10-9-18(5-3-15(10,22)4-6-23-2)13(20)8-11-7-12(19)16-17-14(11)21/h7,10,22H,3-6,8-9H2,1-2H3,(H,16,19)(H,17,21)/t10-,15-/m1/s1
• InChIKey: GLNYFVWLMNLMMU-MEBBXXQBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-2-oxoethyl}-1,2-dihydro-3,6-pyridazinedione

理论计算性质

JChem

• Acid pKa: 10.271913
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3195443
• LogD (pH = 7.4): -2.320054
• Log P: -2.3195376
• 摩尔折射率: 82.8297 cm^3
• 极化性: 31.726954 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.79
• LOG S: -2.21
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 5