(2R,3R)-3-{[2-(2,5-dimethylphenoxy)ethyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 433623
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCOc1c(ccc(c1)C)C)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCOc1cc(C)ccc1C
• InChI: InChI=1S/C24H32N2O2/c1-17-8-9-18(2)21(16-17)28-15-14-26(3)22-19-6-4-5-7-20(19)24(23(22)27)10-12-25-13-11-24/h4-9,16,22-23,25,27H,10-15H2,1-3H3/t22-,23+/m1/s1
• InChIKey: BHGGPYJYFSHSLT-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{[2-(2,5-dimethylphenoxy)ethyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{[2-(2,5-dimethylphenoxy)ethyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[[2-(2,5-dimethylphenoxy)ethyl](methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5834122
• LogD (pH = 7.4): 0.04566635
• Log P: 3.657885
• 摩尔折射率: 114.2775 cm^3
• 极化性: 44.699642 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.0
• LOG S: -4.39
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5