1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 635915
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)Cc1cnccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O2/c21-18-15-5-1-2-6-16(15)20(19(18)25)7-10-23(11-8-20)17(24)12-14-4-3-9-22-13-14/h1-6,9,13,18-19,25H,7-8,10-12,21H2/t18-,19+/m1/s1
• InChIKey: XCJUSGPQGKDZJX-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(pyridin-3-yl)ethanone
• 别名: (2R*,3R*)-3-amino-1'-(3-pyridinylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6145844
• LogD (pH = 7.4): -1.3030305
• Log P: 0.39797398
• 摩尔折射率: 95.7045 cm^3
• 极化性: 37.48451 Å^3
• 极化表面积: 79.45 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: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -0.87
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 2