(2R,3R)-3-(dimethylamino)-1'-[(4,5-dimethylfuran-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 474535
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(Cc1oc(c(c1)C)C)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1oc(c(c1)C)C)C
• InChI: InChI=1S/C22H30N2O2/c1-15-13-17(26-16(15)2)14-24-11-9-22(10-12-24)19-8-6-5-7-18(19)20(21(22)25)23(3)4/h5-8,13,20-21,25H,9-12,14H2,1-4H3/t20-,21+/m1/s1
• InChIKey: YDHZVMRWGCKJJF-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9056015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.245609
• LogD (pH = 7.4): 0.12617876
• Log P: 2.867743
• 摩尔折射率: 106.132 cm^3
• 极化性: 40.86524 Å^3
• 极化表面积: 39.85 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: 3.32
• LOG S: -3.62
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 3