(2R,3R)-1'-(1,2-oxazole-3-carbonyl)-3-(thiomorpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 603778
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCSCC1)O)CCN(C(=O)c1nocc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCSCC2)c2c(C31CCN(CC3)C(=O)c1nocc1)cccc2
• InChI: InChI=1S/C21H25N3O3S/c25-19-18(23-10-13-28-14-11-23)15-3-1-2-4-16(15)21(19)6-8-24(9-7-21)20(26)17-5-12-27-22-17/h1-5,12,18-19,25H,6-11,13-14H2/t18-,19+/m1/s1
• InChIKey: KQROJKHYVYMVBH-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(1,2-oxazole-3-carbonyl)-3-(thiomorpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(1,2-oxazole-3-carbonyl)-3-(thiomorpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(3-isoxazolylcarbonyl)-3-(4-thiomorpholinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.913611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3223937
• LogD (pH = 7.4): 0.42678058
• Log P: 1.5626639
• 摩尔折射率: 110.3094 cm^3
• 极化性: 42.03693 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.78
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2