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

• ChemBase编号: 841826
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1ccc(cc1)O)CC2
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H22N2O3/c21-17-15-3-1-2-4-16(15)20(18(17)24)9-11-22(12-10-20)19(25)13-5-7-14(23)8-6-13/h1-8,17-18,23-24H,9-12,21H2/t17-,18+/m1/s1
• InChIKey: FNKPJOZCVOWGOW-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.374293
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5544696
• LogD (pH = 7.4): -0.22598216
• Log P: 0.51436526
• 摩尔折射率: 95.7909 cm^3
• 极化性: 36.92896 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.73
• LOG S: -1.71
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1