1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 694426
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)Cn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H26N4O2/c1-2-16-22-9-12-24(16)13-17(25)23-10-7-20(8-11-23)15-6-4-3-5-14(15)18(21)19(20)26/h3-6,9,12,18-19,26H,2,7-8,10-11,13,21H2,1H3/t18-,19+/m1/s1
• InChIKey: OPZQURFGODEMJO-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2-ethylimidazol-1-yl)ethanone
• 别名: (2R*,3R*)-3-amino-1'-[(2-ethyl-1H-imidazol-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5292828
• LogD (pH = 7.4): -1.4904284
• Log P: 0.38468805
• 摩尔折射率: 99.5575 cm^3
• 极化性: 38.80524 Å^3
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.39
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 3