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

• ChemBase编号: 538441
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCc1cc(F)ccc1)cccc3)CCNCC2
• Canonical SMILES: Fc1cccc(c1)CCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H25FN2O/c22-16-5-3-4-15(14-16)8-11-24-19-17-6-1-2-7-18(17)21(20(19)25)9-12-23-13-10-21/h1-7,14,19-20,23-25H,8-13H2/t19-,20+/m1/s1
• InChIKey: WCFZLLCKAPQTIE-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912281
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.5840454
• LogD (pH = 7.4): -1.4436795
• Log P: 2.759781
• 摩尔折射率: 97.9322 cm^3
• 极化性: 38.1998 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 3
• Log P: 2.81
• LOG S: -3.07
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4