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

• ChemBase编号: 529822
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C13H19N3O4/c1-8-7-16(4-3-13(8,2)20)11(18)6-9-5-10(17)14-15-12(9)19/h5,8,20H,3-4,6-7H2,1-2H3,(H,14,17)(H,15,19)/t8-,13+/m1/s1
• InChIKey: IARCKPSOKMVOEZ-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.330351
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9757197
• LogD (pH = 7.4): -1.9761653
• Log P: -1.9757138
• 摩尔折射率: 71.6694 cm^3
• 极化性: 27.33398 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: -0.25
• LOG S: -2.35
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 2