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

• ChemBase编号: 836619
• 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)Cc1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C21H23ClN2O3/c22-16-11-13(5-6-17(16)25)12-18(26)24-9-7-21(8-10-24)15-4-2-1-3-14(15)19(23)20(21)27/h1-6,11,19-20,25,27H,7-10,12,23H2/t19-,20+/m1/s1
• InChIKey: XDSSHADRKAOPPO-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-(3-chloro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(3-chloro-4-hydroxyphenyl)ethanone
• 别名: (2R*,3R*)-3-amino-1'-[(3-chloro-4-hydroxyphenyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 7.9053674
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.87054354
• LogD (pH = 7.4): 0.5573129
• Log P: 0.93058693
• 摩尔折射率: 104.6471 cm^3
• 极化性: 40.879105 Å^3
• 极化表面积: 86.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.08
• 极化表面积: 86.79 Å^2