(2R,3R)-3-amino-1'-[(2-methoxy-4-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 662678
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(Cc1c(cc(cc1)C)OC)CC2
• Canonical SMILES: COc1cc(C)ccc1CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C22H28N2O2/c1-15-7-8-16(19(13-15)26-2)14-24-11-9-22(10-12-24)18-6-4-3-5-17(18)20(23)21(22)25/h3-8,13,20-21,25H,9-12,14,23H2,1-2H3/t20-,21+/m1/s1
• InChIKey: AHNWXCPJWACKHU-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[(2-methoxy-4-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-[(2-methoxy-4-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(2-methoxy-4-methylbenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.919545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2055485
• LogD (pH = 7.4): -0.24165024
• Log P: 2.6346354
• 摩尔折射率: 104.9853 cm^3
• 极化性: 41.083256 Å^3
• 极化表面积: 58.72 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: 2
• Log P: 2.13
• LOG S: -2.58
• 极化表面积: 58.72 Å^2
• 可自由旋转的化学键: 3