1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one

• ChemBase编号: 687752
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N2O4/c24-21-16-3-1-2-4-17(16)23(22(21)27)9-11-25(12-10-23)20(26)8-6-15-5-7-18-19(13-15)29-14-28-18/h1-5,7,13,21-22,27H,6,8-12,14,24H2/t21-,22+/m1/s1
• InChIKey: USLKMLJIOFWGNL-YADHBBJMSA-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-(2H-1,3-benzodioxol-5-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2480761
• LogD (pH = 7.4): -0.016409094
• Log P: 1.6834486
• 摩尔折射率: 108.2293 cm^3
• 极化性: 42.69191 Å^3
• 极化表面积: 85.02 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: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.18
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 3