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

• ChemBase编号: 491238
• 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(C)C)C)CC2
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H28N4O/c1-13(2)17-12-18(24-14(3)23-17)25-10-8-21(9-11-25)16-7-5-4-6-15(16)19(22)20(21)26/h4-7,12-13,19-20,26H,8-11,22H2,1-3H3/t19-,20+/m1/s1
• InChIKey: NDBSQSMMMLMJKH-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(6-isopropyl-2-methylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(6-isopropyl-2-methyl-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): -1.0423347
• LogD (pH = 7.4): 1.4134711
• Log P: 3.2108166
• 摩尔折射率: 104.7619 cm^3
• 极化性: 39.975315 Å^3
• 极化表面积: 75.27 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: 2.32
• LOG S: -2.74
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2