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

• ChemBase编号: 790500
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)COc1c(Cl)cccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)COc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN2O3/c22-16-7-3-4-8-17(16)27-13-18(25)24-11-9-21(10-12-24)15-6-2-1-5-14(15)19(23)20(21)26/h1-8,19-20,26H,9-13,23H2/t19-,20+/m1/s1
• InChIKey: MNQDJVPPDGKNHC-UXHICEINSA-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-(2-chlorophenoxy)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2-chlorophenoxy)ethanone
• 别名: (2R*,3R*)-3-amino-1'-[(2-chlorophenoxy)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.927637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0292696
• LogD (pH = 7.4): 0.2023972
• Log P: 1.9022548
• 摩尔折射率: 103.9064 cm^3
• 极化性: 40.95357 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.97
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3