N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 592404
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)11-14-12-17(27-24-14)20(26)23-18-15-5-3-4-6-16(15)21(19(18)25)7-9-22-10-8-21/h3-6,12-13,18-19,22,25H,7-11H2,1-2H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: HBGPMUFSJYCUOY-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.998624
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.505089
• LogD (pH = 7.4): -0.57047784
• Log P: 1.6924256
• 摩尔折射率: 103.3754 cm^3
• 极化性: 39.614674 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.5
• LOG S: -3.17
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4