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

• ChemBase编号: 389788
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(c1nc(c(cn1)C)CC)CC2
• Canonical SMILES: CCc1nc(ncc1C)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H26N4O/c1-3-16-13(2)12-22-19(23-16)24-10-8-20(9-11-24)15-7-5-4-6-14(15)17(21)18(20)25/h4-7,12,17-18,25H,3,8-11,21H2,1-2H3/t17-,18+/m1/s1
• InChIKey: YKNLUDBCTJQWQW-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.91951
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39753205
• LogD (pH = 7.4): 0.8309948
• Log P: 2.5461354
• 摩尔折射率: 100.2367 cm^3
• 极化性: 38.13663 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: 3.18
• LOG S: -3.38
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2