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

• ChemBase编号: 545886
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(c1c3c(ccn1)cccc3)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1nccc2c1cccc2)C
• InChI: InChI=1S/C24H27N3O/c1-26(2)21-19-9-5-6-10-20(19)24(22(21)28)12-15-27(16-13-24)23-18-8-4-3-7-17(18)11-14-25-23/h3-11,14,21-22,28H,12-13,15-16H2,1-2H3/t21-,22+/m1/s1
• InChIKey: HMNWYFOCHWDRQR-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.905567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5618742
• LogD (pH = 7.4): 2.0867603
• Log P: 3.6274226
• 摩尔折射率: 114.0429 cm^3
• 极化性: 44.915638 Å^3
• 极化表面积: 39.6 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: 3.76
• LOG S: -4.12
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 2