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

• ChemBase编号: 583968
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCc1c(OC)cccc1)cccc3)CCNCC2
• Canonical SMILES: COc1ccccc1CCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H28N2O2/c1-26-19-9-5-2-6-16(19)10-13-24-20-17-7-3-4-8-18(17)22(21(20)25)11-14-23-15-12-22/h2-9,20-21,23-25H,10-15H2,1H3/t20-,21+/m1/s1
• InChIKey: IHTSYHXFZUSRFN-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912256
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.8749514
• LogD (pH = 7.4): -1.7002953
• Log P: 2.4594078
• 摩尔折射率: 104.179 cm^3
• 极化性: 41.087036 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.67
• LOG S: -3.04
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5