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

• ChemBase编号: 755649
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(CC1)C1CCCCC1)O)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](N2CCN(CC2)C2CCCCC2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H35N3O/c27-22-21(26-16-14-25(15-17-26)18-6-2-1-3-7-18)19-8-4-5-9-20(19)23(22)10-12-24-13-11-23/h4-5,8-9,18,21-22,24,27H,1-3,6-7,10-17H2/t21-,22+/m1/s1
• InChIKey: VRNJCPCMPFWYEN-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7996714
• LogD (pH = 7.4): -1.3027725
• Log P: 2.6333828
• 摩尔折射率: 110.7072 cm^3
• 极化性: 43.85924 Å^3
• 极化表面积: 38.74 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: 2
• Log P: 3.06
• LOG S: -3.5
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 2