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

• ChemBase编号: 717169
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(Cc3ccncc3)CC1)O)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](N2CCN(CC2)Cc2ccncc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H30N4O/c28-22-21(19-3-1-2-4-20(19)23(22)7-11-25-12-8-23)27-15-13-26(14-16-27)17-18-5-9-24-10-6-18/h1-6,9-10,21-22,25,28H,7-8,11-17H2/t21-,22+/m1/s1
• InChIKey: PUGVQPRMESZTQC-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6516714
• LogD (pH = 7.4): -1.9379295
• Log P: 1.3409129
• 摩尔折射率: 112.1487 cm^3
• 极化性: 44.067387 Å^3
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -0.9
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 3