(2R,3R)-3-(1H-imidazol-1-yl)-1'-(oxane-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 585617
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(C(=O)C1CCOCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)n1cncc1)C1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c26-20-19(25-12-9-23-15-25)17-3-1-2-4-18(17)22(20)7-10-24(11-8-22)21(27)16-5-13-28-14-6-16/h1-4,9,12,15-16,19-20,26H,5-8,10-11,13-14H2/t19-,20+/m1/s1
• InChIKey: XHVRFQZAMBOHEO-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(1H-imidazol-1-yl)-1'-(oxane-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(imidazol-1-yl)-1'-(oxane-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(1H-imidazol-1-yl)-1'-(tetrahydro-2H-pyran-4-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.843851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3844731
• LogD (pH = 7.4): 0.8486658
• Log P: 0.9062231
• 摩尔折射率: 105.8809 cm^3
• 极化性: 40.932034 Å^3
• 极化表面积: 67.59 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: 1
• Log P: -0.94
• LOG S: -2.49
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2