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

• ChemBase编号: 611216
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(Cc1nc(c(nc1C)C)C)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1nc(C)c(nc1C)C)C
• InChI: InChI=1S/C23H32N4O/c1-15-16(2)25-20(17(3)24-15)14-27-12-10-23(11-13-27)19-9-7-6-8-18(19)21(22(23)28)26(4)5/h6-9,21-22,28H,10-14H2,1-5H3/t21-,22+/m1/s1
• InChIKey: JRWDAOQXNUXGGP-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-[(trimethylpyrazin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-[(trimethylpyrazin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0055275
• LogD (pH = 7.4): -0.696267
• Log P: 1.1347512
• 摩尔折射率: 112.4887 cm^3
• 极化性: 43.97864 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.8
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3