(2R,3R)-1'-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(2-methyl-1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 655455
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: C12([C@H]([C@H](n3c(ncc3)C)c3c1cccc3)O)CCN(Cc1n(nc(c1)C)C)CC2
• Canonical SMILES: Cc1cc(n(n1)C)CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)n1ccnc1C
• InChI: InChI=1S/C23H29N5O/c1-16-14-18(26(3)25-16)15-27-11-8-23(9-12-27)20-7-5-4-6-19(20)21(22(23)29)28-13-10-24-17(28)2/h4-7,10,13-14,21-22,29H,8-9,11-12,15H2,1-3H3/t21-,22+/m1/s1
• InChIKey: KVFMTIKZGMRLIC-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(2-methyl-1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(2-methylimidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(2-methyl-1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.83529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8604544
• LogD (pH = 7.4): 0.68754137
• Log P: 1.5850922
• 摩尔折射率: 125.2847 cm^3
• 极化性: 43.67814 Å^3
• 极化表面积: 59.11 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.13
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 3