1-{2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 544990
• 分子式: C18H19N3O6
• 平均质量: 373.35996
• 单一同位素质量: 373.12738534
• SMILES: n1(CC(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)[nH]c(=O)ccc1=O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C18H19N3O6/c22-13-8-20(18(25)9-21-17(24)4-3-16(23)19-21)6-5-12(13)11-1-2-14-15(7-11)27-10-26-14/h1-4,7,12-13,22H,5-6,8-10H2,(H,19,23)/t12-,13+/m0/s1
• InChIKey: STZSOMCRYLGCHH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.246507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9744258
• LogD (pH = 7.4): -0.97496635
• Log P: -0.97441894
• 摩尔折射率: 93.0853 cm^3
• 极化性: 35.740936 Å^3
• 极化表面积: 108.41 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: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.6
• 极化表面积: 113.86 Å^2
• 可自由旋转的化学键: 3