(2R,3R)-3-(dimethylamino)-1'-{thieno[2,3-d]pyrimidin-4-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 721996
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(c1c3c(ncn1)scc3)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1ncnc2c1ccs2)C
• InChI: InChI=1S/C21H24N4OS/c1-24(2)17-14-5-3-4-6-16(14)21(18(17)26)8-10-25(11-9-21)19-15-7-12-27-20(15)23-13-22-19/h3-7,12-13,17-18,26H,8-11H2,1-2H3/t17-,18+/m1/s1
• InChIKey: OMNQVLZCXRFMEK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-{thieno[2,3-d]pyrimidin-4-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-{thieno[2,3-d]pyrimidin-4-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-thieno[2,3-d]pyrimidin-4-yl-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.048349388
• LogD (pH = 7.4): 1.7185382
• Log P: 3.1755948
• 摩尔折射率: 109.7066 cm^3
• 极化性: 41.962307 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 3.03
• LOG S: -3.55
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2