2-{2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 557894
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C20H24N4O3/c1-13-6-7-16(25)24(22-13)12-17(26)23-10-8-20(9-11-23)15-5-3-2-4-14(15)18(21)19(20)27/h2-7,18-19,27H,8-12,21H2,1H3/t18-,19+/m1/s1
• InChIKey: QQDAINOFVGLHFK-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}-6-methylpyridazin-3-one
• 别名: 2-{2-[(2R*,3R*)-3-amino-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-2-oxoethyl}-6-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 13.919745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5221105
• LogD (pH = 7.4): -2.2904437
• Log P: -0.59058595
• 摩尔折射率: 101.9145 cm^3
• 极化性: 38.97969 Å^3
• 极化表面积: 99.23 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: 5
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.6
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 2