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

• ChemBase编号: 778577
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C12([C@H]([C@H](n3c(ncc3)C)c3c1cccc3)O)CCN(C(=O)c1n[nH]cc1)CC2
• Canonical SMILES: O[C@H]1[C@@H](c2c(C31CCN(CC3)C(=O)c1n[nH]cc1)cccc2)n1ccnc1C
• InChI: InChI=1S/C21H23N5O2/c1-14-22-10-13-26(14)18-15-4-2-3-5-16(15)21(19(18)27)7-11-25(12-8-21)20(28)17-6-9-23-24-17/h2-6,9-10,13,18-19,27H,7-8,11-12H2,1H3,(H,23,24)/t18-,19+/m1/s1
• InChIKey: YIEQSIRCHMTDKA-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.322633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1512941
• LogD (pH = 7.4): 0.938844
• Log P: 1.1524909
• 摩尔折射率: 105.5568 cm^3
• 极化性: 39.72699 Å^3
• 极化表面积: 87.04 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: 0.26
• LOG S: -3.48
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 2