(2R,3R)-3-amino-1'-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 693524
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3O)N)cccc4)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)11-14-12-17(27-23-14)20(26)24-9-7-21(8-10-24)16-6-4-3-5-15(16)18(22)19(21)25/h3-6,12-13,18-19,25H,7-11,22H2,1-2H3/t18-,19+/m1/s1
• InChIKey: YEEDEDAYJYJSSE-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(3-isobutyl-5-isoxazolyl)carbonyl]-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): -1.4480039
• LogD (pH = 7.4): -0.21633631
• Log P: 1.4835213
• 摩尔折射率: 103.4975 cm^3
• 极化性: 39.61469 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.42
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3