(2R,3R)-3-amino-1'-(4-hydroxy-3-methoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 545067
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1cc(c(cc1)O)OC)CC2
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H24N2O4/c1-27-17-12-13(6-7-16(17)24)20(26)23-10-8-21(9-11-23)15-5-3-2-4-14(15)18(22)19(21)25/h2-7,12,18-19,24-25H,8-11,22H2,1H3/t18-,19+/m1/s1
• InChIKey: LNRBTLZKOYLHGC-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.720153
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7400877
• LogD (pH = 7.4): -0.46351346
• Log P: 0.56585956
• 摩尔折射率: 102.2541 cm^3
• 极化性: 39.454853 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 3
• Log P: 1.08
• LOG S: -2.81
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 2