(2R,3R)-1'-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 664877
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(Cc1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)OC
• InChI: InChI=1S/C21H28N4O2/c1-3-22-20-23-12-15(13-24-20)14-25-10-8-21(9-11-25)17-7-5-4-6-16(17)18(27-2)19(21)26/h4-7,12-13,18-19,26H,3,8-11,14H2,1-2H3,(H,22,23,24)/t18-,19+/m1/s1
• InChIKey: NCNUZAYTTRKMKZ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-{[2-(ethylamino)-5-pyrimidinyl]methyl}-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.51363
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7289928
• LogD (pH = 7.4): 1.0159485
• Log P: 1.6137555
• 摩尔折射率: 108.1273 cm^3
• 极化性: 40.819324 Å^3
• 极化表面积: 70.51 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: 2
• Log P: 0.92
• LOG S: -1.66
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5