ethyl 2-[(2R,3R)-2-hydroxy-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]acetate

• ChemBase编号: 555669
• 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)N1CC=CCC1)O)CCN(CC(=O)OCC)CC2
• Canonical SMILES: CCOC(=O)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCC=CC1
• InChI: InChI=1S/C22H30N2O3/c1-2-27-19(25)16-23-14-10-22(11-15-23)18-9-5-4-8-17(18)20(21(22)26)24-12-6-3-7-13-24/h3-6,8-9,20-21,26H,2,7,10-16H2,1H3/t20-,21+/m1/s1
• InChIKey: WDEDZLJMFIAXGY-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2R,3R)-2-hydroxy-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]acetate
• IUPAC传统名: ethyl 2-[(2R,3R)-3-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]acetate
• 别名: ethyl [(2R*,3R*)-3-(3,6-dihydro-1(2H)-pyridinyl)-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]acetate

理论计算性质

JChem

• Acid pKa: 13.9041605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9905466
• LogD (pH = 7.4): 0.43873474
• Log P: 1.9950778
• 摩尔折射率: 107.6445 cm^3
• 极化性: 41.717964 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.27
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5