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

• ChemBase编号: 854196
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1cc(c(cc1)O)C)CC2
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1ccc(c(c1)C)O)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-13-12-14(6-7-17(13)24)20(26)23-10-8-21(9-11-23)16-5-3-2-4-15(16)18(22)19(21)25/h2-7,12,18-19,24-25H,8-11,22H2,1H3/t18-,19+/m1/s1
• InChIKey: PQZTVQIVGPJTKQ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.64669
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0673381
• LogD (pH = 7.4): 0.21067648
• Log P: 1.1780412
• 摩尔折射率: 100.8321 cm^3
• 极化性: 38.6941 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: 1.19
• LOG S: -2.21
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1