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

• ChemBase编号: 674048
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)c1c(C)cccc1)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1ccccc1C)C
• InChI: InChI=1S/C23H28N2O2/c1-16-8-4-5-9-17(16)22(27)25-14-12-23(13-15-25)19-11-7-6-10-18(19)20(21(23)26)24(2)3/h4-11,20-21,26H,12-15H2,1-3H3/t20-,21+/m1/s1
• InChIKey: KOIDFLGFZIPUQY-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-(2-methylbenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-(2-methylbenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-(2-methylbenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.914659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12993564
• LogD (pH = 7.4): 1.541385
• Log P: 2.9645307
• 摩尔折射率: 108.9205 cm^3
• 极化性: 41.7836 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.85
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2