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

• ChemBase编号: 764254
• 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)c1c(O)cccc1)CC2
• Canonical SMILES: Oc1ccccc1C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H22N2O3/c21-17-13-5-1-3-7-15(13)20(18(17)24)9-11-22(12-10-20)19(25)14-6-2-4-8-16(14)23/h1-8,17-18,23-24H,9-12,21H2/t17-,18+/m1/s1
• InChIKey: KOACVPFLWHLKJT-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.128461
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8574669
• LogD (pH = 7.4): 0.5357139
• Log P: 1.077963
• 摩尔折射率: 95.7909 cm^3
• 极化性: 36.931625 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: 1.1
• LOG S: -2.03
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1