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

• ChemBase编号: 735708
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCOc1ccc(cc1)C)C)O)CCNCC2
• Canonical SMILES: Cc1ccc(cc1)OCCN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C23H30N2O2/c1-17-7-9-18(10-8-17)27-16-15-25(2)21-19-5-3-4-6-20(19)23(22(21)26)11-13-24-14-12-23/h3-10,21-22,24,26H,11-16H2,1-2H3/t21-,22+/m1/s1
• InChIKey: TWSJZKOLCFGERO-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{methyl[2-(4-methylphenoxy)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{methyl[2-(4-methylphenoxy)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-{methyl[2-(4-methylphenoxy)ethyl]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): -3.095185
• LogD (pH = 7.4): -0.46535128
• Log P: 3.1444635
• 摩尔折射率: 109.2363 cm^3
• 极化性: 42.93227 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: 3.51
• LOG S: -3.86
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5