(2R,3R)-1'-benzyl-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 374023
• 分子式: C25H30N2O
• 平均质量: 374.5185
• 单一同位素质量: 374.23581359
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CC=CCC1)O)CCN(CC2)Cc1ccccc1
• Canonical SMILES: O[C@H]1[C@H](N2CCC=CC2)c2c(C31CCN(CC3)Cc1ccccc1)cccc2
• InChI: InChI=1S/C25H30N2O/c28-24-23(27-15-7-2-8-16-27)21-11-5-6-12-22(21)25(24)13-17-26(18-14-25)19-20-9-3-1-4-10-20/h1-7,9-12,23-24,28H,8,13-19H2/t23-,24+/m1/s1
• InChIKey: CVDMCQKZFJDGSZ-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-benzyl-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-benzyl-3-(3,6-dihydro-2H-pyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-benzyl-3-(3,6-dihydro-1(2H)-pyridinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3509676
• LogD (pH = 7.4): 0.90323794
• Log P: 3.7388656
• 摩尔折射率: 116.6548 cm^3
• 极化性: 45.083447 Å^3
• 极化表面积: 26.71 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: 3.91
• LOG S: -4.26
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3