(2R,3R)-1'-(2-aminopyrimidin-4-yl)-3-(2-methyl-1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 783320
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C12([C@H]([C@H](n3c(ncc3)C)c3c1cccc3)O)CCN(c1nc(ncc1)N)CC2
• Canonical SMILES: Nc1nccc(n1)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)n1ccnc1C
• InChI: InChI=1S/C21H24N6O/c1-14-23-10-13-27(14)18-15-4-2-3-5-16(15)21(19(18)28)7-11-26(12-8-21)17-6-9-24-20(22)25-17/h2-6,9-10,13,18-19,28H,7-8,11-12H2,1H3,(H2,22,24,25)/t18-,19+/m1/s1
• InChIKey: KLSSIRPTQORYPR-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(2-aminopyrimidin-4-yl)-3-(2-methyl-1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(2-aminopyrimidin-4-yl)-3-(2-methylimidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(2-amino-4-pyrimidinyl)-3-(2-methyl-1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.834819
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.52475923
• LogD (pH = 7.4): 1.3313801
• Log P: 1.7933152
• 摩尔折射率: 109.4224 cm^3
• 极化性: 40.472115 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 1.5
• LOG S: -3.22
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2