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

• ChemBase编号: 513787
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCOc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCOc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c23-20-17-8-4-5-9-18(17)22(21(20)26)11-13-24(14-12-22)19(25)10-15-27-16-6-2-1-3-7-16/h1-9,20-21,26H,10-15,23H2/t20-,21+/m1/s1
• InChIKey: RDVIFXKOIXYZOY-RTWAWAEBSA-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]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-phenoxypropan-1-one
• 别名: (2R*,3R*)-3-amino-1'-(3-phenoxypropanoyl)-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): -1.3963016
• LogD (pH = 7.4): -0.16463473
• Log P: 1.5352229
• 摩尔折射率: 103.801 cm^3
• 极化性: 40.90539 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.84
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4