(2R,3R)-3-{[(3-fluorophenyl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 356380
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: C12(c3c([C@H]([C@@H]1O)NCc1cc(F)ccc1)cccc3)CCNCC2
• Canonical SMILES: Fc1cccc(c1)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C20H23FN2O/c21-15-5-3-4-14(12-15)13-23-18-16-6-1-2-7-17(16)20(19(18)24)8-10-22-11-9-20/h1-7,12,18-19,22-24H,8-11,13H2/t18-,19+/m1/s1
• InChIKey: CGSASRRRURLJQM-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911614
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.4947364
• LogD (pH = 7.4): -0.8746884
• Log P: 2.4711199
• 摩尔折射率: 93.1772 cm^3
• 极化性: 36.431423 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.8
• LOG S: -2.96
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3