5-{[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 516970
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1c[nH]c(=O)cc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1ccc(=O)[nH]c1)cccc2
• InChI: InChI=1S/C19H21N3O3/c20-16-13-3-1-2-4-14(13)19(17(16)24)7-9-22(10-8-19)18(25)12-5-6-15(23)21-11-12/h1-6,11,16-17,24H,7-10,20H2,(H,21,23)/t16-,17+/m1/s1
• InChIKey: KTRQEUMEHHWZOP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-1H-pyridin-2-one
• 别名: 5-{[(2R*,3R*)-3-amino-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.601255
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4745574
• LogD (pH = 7.4): -2.2416997
• Log P: -0.68179417
• 摩尔折射率: 94.5403 cm^3
• 极化性: 36.161858 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: -0.82
• LOG S: -2.29
• 极化表面积: 99.42 Å^2
• 可自由旋转的化学键: 1