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

• ChemBase编号: 788002
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1ccc(=O)n(n1)C)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-22-15(24)7-6-14(21-22)18(26)23-10-8-19(9-11-23)13-5-3-2-4-12(13)16(20)17(19)25/h2-7,16-17,25H,8-11,20H2,1H3/t16-,17+/m1/s1
• InChIKey: BBMGWOJLEDSCNG-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0404997
• LogD (pH = 7.4): -1.8088328
• Log P: -0.10897509
• 摩尔折射率: 97.6248 cm^3
• 极化性: 37.1426 Å^3
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.19
• LOG S: -2.08
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 1