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

• ChemBase编号: 855838
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O5/c1-20-17(23)5-3-13(19-20)18(24)21-7-6-12(14(22)9-21)11-2-4-15-16(8-11)26-10-25-15/h2-5,8,12,14,22H,6-7,9-10H2,1H3/t12-,14+/m0/s1
• InChIKey: MRSLSNZDVABVIK-GXTWGEPZSA-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-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]carbonyl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 14.467653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4242548
• LogD (pH = 7.4): 0.42425486
• Log P: 0.4242549
• 摩尔折射率: 92.5816 cm^3
• 极化性: 35.200504 Å^3
• 极化表面积: 91.67 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: 1
• Log P: -0.8
• LOG S: -2.44
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 2