(2R,3R)-1'-(4-amino-5-fluoropyrimidin-2-yl)-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 745940
• 分子式: C21H26FN5O2
• 平均质量: 399.4618432
• 单一同位素质量: 399.20705332
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCOCC1)O)CCN(c1nc(c(cn1)F)N)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCOCC2)c2c(C31CCN(CC3)c1ncc(c(n1)N)F)cccc2
• InChI: InChI=1S/C21H26FN5O2/c22-16-13-24-20(25-19(16)23)27-7-5-21(6-8-27)15-4-2-1-3-14(15)17(18(21)28)26-9-11-29-12-10-26/h1-4,13,17-18,28H,5-12H2,(H2,23,24,25)/t17-,18+/m1/s1
• InChIKey: UONAAXDLCYKXDW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(4-amino-5-fluoropyrimidin-2-yl)-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(4-amino-5-fluoropyrimidin-2-yl)-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(4-amino-5-fluoro-2-pyrimidinyl)-3-(4-morpholinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904259
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.29230106
• LogD (pH = 7.4): 1.444246
• Log P: 1.7061695
• 摩尔折射率: 110.3512 cm^3
• 极化性: 40.934544 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.63
• LOG S: -2.49
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 2