(2R,3R)-1'-(3-fluoropyridin-2-yl)-3-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 452094
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCO)C)O)CCN(c1ncccc1F)CC2
• Canonical SMILES: OCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1ncccc1F)C
• InChI: InChI=1S/C21H26FN3O2/c1-24(13-14-26)18-15-5-2-3-6-16(15)21(19(18)27)8-11-25(12-9-21)20-17(22)7-4-10-23-20/h2-7,10,18-19,26-27H,8-9,11-14H2,1H3/t18-,19+/m1/s1
• InChIKey: POZORCKCZASPDQ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.896101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92230827
• LogD (pH = 7.4): 0.8116402
• Log P: 2.090546
• 摩尔折射率: 104.1014 cm^3
• 极化性: 39.46588 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.86
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4