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

• ChemBase编号: 429378
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(=O)[nH]c(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([nH]c1=O)C)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-12-6-7-14(18(25)22-12)19(26)23-10-8-20(9-11-23)15-5-3-2-4-13(15)16(21)17(20)24/h2-7,16-17,24H,8-11,21H2,1H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: RQFYTAHYBDBLSX-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}-6-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}-6-methyl-1H-pyridin-2-one
• 别名: 3-{[(2R*,3R*)-3-amino-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]carbonyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.760984
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1204207
• LogD (pH = 7.4): -1.8879377
• Log P: -0.30298227
• 摩尔折射率: 100.4345 cm^3
• 极化性: 38.000916 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: -0.23
• LOG S: -2.89
• 极化表面积: 99.42 Å^2
• 可自由旋转的化学键: 1