(2R,3R)-3-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 577858
• 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(c3nc(ccc3)C)CC1)O)CCNCC2
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H30N4O/c1-17-5-4-8-20(25-17)26-13-15-27(16-14-26)21-18-6-2-3-7-19(18)23(22(21)28)9-11-24-12-10-23/h2-8,21-22,24,28H,9-16H2,1H3/t21-,22+/m1/s1
• InChIKey: UUFDUNYIUPYZKF-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9045315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.174369
• LogD (pH = 7.4): -0.89981174
• Log P: 2.2333877
• 摩尔折射率: 112.9396 cm^3
• 极化性: 43.5986 Å^3
• 极化表面积: 51.63 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: 1.66
• LOG S: -2.37
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 2