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

• ChemBase编号: 616944
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(Cc1c(OCCO)cccc1)CC2
• Canonical SMILES: OCCOc1ccccc1CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C22H28N2O3/c23-20-17-6-2-3-7-18(17)22(21(20)26)9-11-24(12-10-22)15-16-5-1-4-8-19(16)27-14-13-25/h1-8,20-21,25-26H,9-15,23H2/t20-,21+/m1/s1
• InChIKey: ZJNVOSRHOOYHNG-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.891922
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.3702245
• LogD (pH = 7.4): -1.397735
• Log P: 1.431112
• 摩尔折射率: 106.2364 cm^3
• 极化性: 41.763626 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 3
• Log P: 0.69
• LOG S: -1.47
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5