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

• ChemBase编号: 856427
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C20H23N3O3/c1-22-10-4-6-14(18(22)25)19(26)23-11-8-20(9-12-23)15-7-3-2-5-13(15)16(21)17(20)24/h2-7,10,16-17,24H,8-9,11-12,21H2,1H3/t16-,17+/m1/s1
• InChIKey: VLCFWUAEOXJRDI-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.69
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 2
• Log P: -0.47

JChem

• 摩尔折射率: 99.5121 cm^3
• 极化性: 38.000916 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0990915
• LogD (pH = 7.4): -1.8674242
• Log P: -0.16756663