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

• ChemBase编号: 729125
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(Cc1nn(cc1Cl)C)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1nn(cc1Cl)C)C
• InChI: InChI=1S/C20H27ClN4O/c1-23(2)18-14-6-4-5-7-15(14)20(19(18)26)8-10-25(11-9-20)13-17-16(21)12-24(3)22-17/h4-7,12,18-19,26H,8-11,13H2,1-3H3/t18-,19+/m1/s1
• InChIKey: SZGXWWNXTKQGKL-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1959207
• LogD (pH = 7.4): 0.6598382
• Log P: 2.2078903
• 摩尔折射率: 116.7362 cm^3
• 极化性: 40.933388 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 2.25
• LOG S: -2.84
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 3