6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 699995
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: N1(C(=O)C2=NNC(=O)CC2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O5/c21-13-8-20(17(23)12-2-4-16(22)19-18-12)6-5-11(13)10-1-3-14-15(7-10)25-9-24-14/h1,3,7,11,13,21H,2,4-6,8-9H2,(H,19,22)/t11-,13+/m0/s1
• InChIKey: UMGMDSFWTPOTPM-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6416235
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07517653
• LogD (pH = 7.4): 0.0751548
• Log P: 0.075176865
• 摩尔折射率: 86.6149 cm^3
• 极化性: 33.62189 Å^3
• 极化表面积: 100.46 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: 6
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.37
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 2