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

• ChemBase编号: 747818
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H27N3O/c1-2-15-7-8-16(23-13-15)14-24-11-9-21(10-12-24)18-6-4-3-5-17(18)19(22)20(21)25/h3-8,13,19-20,25H,2,9-12,14,22H2,1H3/t19-,20+/m1/s1
• InChIKey: FERHMIUKVQFYCA-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 100.444 cm^3
• 极化性: 39.511406 Å^3
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.919544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9468508
• LogD (pH = 7.4): -0.04463144
• Log P: 2.1006749

Provided by Chembridge

• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -0.42