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

• ChemBase编号: 673171
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(c1nc(cnc1C)C)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1nc(C)cnc1C)C
• InChI: InChI=1S/C21H28N4O/c1-14-13-22-15(2)20(23-14)25-11-9-21(10-12-25)17-8-6-5-7-16(17)18(19(21)26)24(3)4/h5-8,13,18-19,26H,9-12H2,1-4H3/t18-,19+/m1/s1
• InChIKey: OZDSOORRYXRLIY-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-(3,6-dimethylpyrazin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-(3,6-dimethylpyrazin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-(3,6-dimethyl-2-pyrazinyl)-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): -1.4331797
• LogD (pH = 7.4): 0.22609833
• Log P: 1.6830138
• 摩尔折射率: 104.6188 cm^3
• 极化性: 39.979233 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: 2.82
• LOG S: -3.17
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2