(2R,3R)-1'-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(piperidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 856389
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCCC1)O)CCN(Cc1cn(nc1)C)CC2
• Canonical SMILES: Cn1ncc(c1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCCCC1
• InChI: InChI=1S/C23H32N4O/c1-25-16-18(15-24-25)17-26-13-9-23(10-14-26)20-8-4-3-7-19(20)21(22(23)28)27-11-5-2-6-12-27/h3-4,7-8,15-16,21-22,28H,2,5-6,9-14,17H2,1H3/t21-,22+/m1/s1
• InChIKey: ZTOOFSXDINUJQC-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(piperidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[(1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(1-piperidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.904906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4353695
• LogD (pH = 7.4): -0.38258207
• Log P: 2.3727398
• 摩尔折射率: 124.5956 cm^3
• 极化性: 43.838177 Å^3
• 极化表面积: 44.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.94
• 极化表面积: 44.53 Å^2