(2R,3R)-3-amino-1'-[(5-methylnaphthalen-1-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 515656
• 分子式: C25H28N2O
• 平均质量: 372.50262
• 单一同位素质量: 372.22016353
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(Cc1c3c(c(ccc3)C)ccc1)CC2
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccc2c1cccc2C
• InChI: InChI=1S/C25H28N2O/c1-17-6-4-10-20-18(7-5-9-19(17)20)16-27-14-12-25(13-15-27)22-11-3-2-8-21(22)23(26)24(25)28/h2-11,23-24,28H,12-16,26H2,1H3/t23-,24+/m1/s1
• InChIKey: YTCNPPKCSUKUSF-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919562
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.541242
• LogD (pH = 7.4): -0.049157
• Log P: 3.7817836
• 摩尔折射率: 114.9723 cm^3
• 极化性: 46.17803 Å^3
• 极化表面积: 49.49 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: 2
• Log P: 3.44
• LOG S: -3.85
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 2