(2R,3R)-3-amino-1'-(6-methyl-2-propylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 789090
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(c1nc(nc(c1)C)CCC)CC2
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H28N4O/c1-3-6-17-23-14(2)13-18(24-17)25-11-9-21(10-12-25)16-8-5-4-7-15(16)19(22)20(21)26/h4-5,7-8,13,19-20,26H,3,6,9-12,22H2,1-2H3/t19-,20+/m1/s1
• InChIKey: RUYSRRDSMPQZED-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(6-methyl-2-propylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(6-methyl-2-propylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(6-methyl-2-propyl-4-pyrimidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.919512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2700138
• LogD (pH = 7.4): 1.2740349
• Log P: 3.0943942
• 摩尔折射率: 104.7884 cm^3
• 极化性: 39.975845 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -2.9
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3