(2R,3R)-3-{[(2,6-difluoro-3-methoxyphenyl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 790944
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: C12(c3c([C@H]([C@@H]1O)NCc1c(c(ccc1F)OC)F)cccc3)CCNCC2
• Canonical SMILES: COc1ccc(c(c1F)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)F
• InChI: InChI=1S/C21H24F2N2O2/c1-27-17-7-6-16(22)14(18(17)23)12-25-19-13-4-2-3-5-15(13)21(20(19)26)8-10-24-11-9-21/h2-7,19-20,24-26H,8-12H2,1H3/t19-,20+/m1/s1
• InChIKey: TWCRQGCWZDJFGT-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{[(2,6-difluoro-3-methoxyphenyl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{[(2,6-difluoro-3-methoxyphenyl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[(2,6-difluoro-3-methoxybenzyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.911583
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5417736
• LogD (pH = 7.4): -0.066906214
• Log P: 2.4561505
• 摩尔折射率: 99.8568 cm^3
• 极化性: 38.628914 Å^3
• 极化表面积: 53.52 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: 3
• Log P: 2.83
• LOG S: -3.34
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4