1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 683773
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)Cc1ccc(cc1)C)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C24H30N2O2/c1-17-8-10-18(11-9-17)16-21(27)26-14-12-24(13-15-26)20-7-5-4-6-19(20)22(23(24)28)25(2)3/h4-11,22-23,28H,12-16H2,1-3H3/t22-,23+/m1/s1
• InChIKey: WFTFJYWMYICFMR-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(4-methylphenyl)ethanone
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-[(4-methylphenyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9146595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14977011
• LogD (pH = 7.4): 1.5215505
• Log P: 2.9446962
• 摩尔折射率: 112.9719 cm^3
• 极化性: 43.847614 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.59
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3