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

• ChemBase编号: 740892
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(c1nc(nc(c1)O)N)CC2
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCCC1
• InChI: InChI=1S/C21H27N5O2/c22-20-23-16(13-17(27)24-20)25-11-7-21(8-12-25)15-6-2-1-5-14(15)18(19(21)28)26-9-3-4-10-26/h1-2,5-6,13,18-19,28H,3-4,7-12H2,(H3,22,23,24,27)/t18-,19+/m1/s1
• InChIKey: PRYGZQCDHUQBSP-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.53944
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.92936313
• LogD (pH = 7.4): 0.28632343
• Log P: 2.4786577
• 摩尔折射率: 110.8957 cm^3
• 极化性: 41.151894 Å^3
• 极化表面积: 98.74 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: 2.86
• LOG S: -3.42
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2