(2R,3R)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 768868
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(c3cc(O)ccc3)CC1)O)CCNCC2
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H29N3O2/c27-18-5-3-4-17(16-18)25-12-14-26(15-13-25)21-19-6-1-2-7-20(19)23(22(21)28)8-10-24-11-9-23/h1-7,16,21-22,24,27-28H,8-15H2/t21-,22+/m1/s1
• InChIKey: HJAXAPCUJXBXJL-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[4-(3-hydroxyphenyl)-1-piperazinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 10.052403
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5695333
• LogD (pH = 7.4): -0.8554746
• Log P: 1.8267606
• 摩尔折射率: 112.1724 cm^3
• 极化性: 43.3327 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.19
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 2