1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2-amino-4,6-dimethylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 560399
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)Cc1c(nc(nc1C)N)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C21H27N5O2/c1-12-15(13(2)25-20(23)24-12)11-17(27)26-9-7-21(8-10-26)16-6-4-3-5-14(16)18(22)19(21)28/h3-6,18-19,28H,7-11,22H2,1-2H3,(H2,23,24,25)/t18-,19+/m1/s1
• InChIKey: XOHYOFCSNCSBHW-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2-amino-4,6-dimethylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2-amino-4,6-dimethylpyrimidin-5-yl)ethanone
• 别名: (2R*,3R*)-3-amino-1'-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.928205
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2979453
• LogD (pH = 7.4): -1.897769
• Log P: -0.19526353
• 摩尔折射率: 108.3551 cm^3
• 极化性: 41.2658 Å^3
• 极化表面积: 118.36 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: 3
• Log P: 0.58
• LOG S: -2.48
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 2