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

• ChemBase编号: 397785
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(nc(cc1N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H29N5O/c1-4-14-13-17(24-20(23-14)25(2)3)26-11-9-21(10-12-26)16-8-6-5-7-15(16)18(22)19(21)27/h5-8,13,18-19,27H,4,9-12,22H2,1-3H3/t18-,19+/m1/s1
• InChIKey: NFEGHWDBLDTANH-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[2-(dimethylamino)-6-ethyl-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8935536
• LogD (pH = 7.4): 0.6441777
• Log P: 2.7352154
• 摩尔折射率: 109.9376 cm^3
• 极化性: 41.189 Å^3
• 极化表面积: 78.51 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: 3.09
• LOG S: -3.51
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3