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

• ChemBase编号: 828464
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1ccc(F)cc1)C)O)CCNCC2
• Canonical SMILES: Fc1ccc(cc1)CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C21H25FN2O/c1-24(14-15-6-8-16(22)9-7-15)19-17-4-2-3-5-18(17)21(20(19)25)10-12-23-13-11-21/h2-9,19-20,23,25H,10-14H2,1H3/t19-,20+/m1/s1
• InChIKey: HBEPDKZZACTCAJ-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.188467
• LogD (pH = 7.4): -0.49925277
• Log P: 2.8541677
• 摩尔折射率: 98.4719 cm^3
• 极化性: 38.274403 Å^3
• 极化表面积: 35.5 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: 2
• Log P: 2.83
• LOG S: -3.09
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3