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

• ChemBase编号: 517326
• 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(c3ccc(cc3)O)CC1)O)CCNCC2
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H29N3O2/c27-18-7-5-17(6-8-18)25-13-15-26(16-14-25)21-19-3-1-2-4-20(19)23(22(21)28)9-11-24-12-10-23/h1-8,21-22,24,27-28H,9-16H2/t21-,22+/m1/s1
• InChIKey: WOXKQWNRLNXHSG-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.40341
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5956795
• LogD (pH = 7.4): -0.8980769
• Log P: 2.0597763
• 摩尔折射率: 112.1724 cm^3
• 极化性: 43.331505 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