1-[(2R,3R)-2-hydroxy-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 754980
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCOCC1)O)CCN(C(=O)C=C(C)C)CC2
• Canonical SMILES: CC(=CC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCOCC1)C
• InChI: InChI=1S/C22H30N2O3/c1-16(2)15-19(25)23-9-7-22(8-10-23)18-6-4-3-5-17(18)20(21(22)26)24-11-13-27-14-12-24/h3-6,15,20-21,26H,7-14H2,1-2H3/t20-,21+/m1/s1
• InChIKey: MMWGOGZIBOAXFN-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-2-hydroxy-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(2R,3R)-2-hydroxy-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-methylbut-2-en-1-one
• 别名: (2R*,3R*)-1'-(3-methyl-2-butenoyl)-3-(4-morpholinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.91344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.013537147
• LogD (pH = 7.4): 1.5199851
• Log P: 1.7647238
• 摩尔折射率: 106.8865 cm^3
• 极化性: 41.404217 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.61
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2