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

• ChemBase编号: 859476
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1cc(c(cc1)C)F)CC2
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1ccc(c(c1)F)C)cccc2
• InChI: InChI=1S/C21H23FN2O2/c1-13-6-7-14(12-17(13)22)20(26)24-10-8-21(9-11-24)16-5-3-2-4-15(16)18(23)19(21)25/h2-7,12,18-19,25H,8-11,23H2,1H3/t18-,19+/m1/s1
• InChIKey: BZHHOYLAZYIQLH-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.63992023
• LogD (pH = 7.4): 0.59174675
• Log P: 2.2916043
• 摩尔折射率: 99.0676 cm^3
• 极化性: 37.748447 Å^3
• 极化表面积: 66.56 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: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.32
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 1