6-{3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 514739
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O5/c23-15-10-22(19(25)6-3-13-2-5-18(24)21-20-13)8-7-14(15)12-1-4-16-17(9-12)27-11-26-16/h1,4,9,14-15,23H,2-3,5-8,10-11H2,(H,21,24)/t14-,15+/m0/s1
• InChIKey: MNMMMNMAKPOMBP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.883471
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.059602708
• LogD (pH = 7.4): -0.05956778
• Log P: -0.05955453
• 摩尔折射率: 95.7133 cm^3
• 极化性: 37.278183 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.4
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 4