N-[(2R,3R)-2-hydroxy-1'-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 843192
• 分子式: C27H25N5O3
• 平均质量: 467.5191
• 单一同位素质量: 467.19573969
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC2([C@H]([C@H](NC(=O)c3ccccc3)c3c2cccc3)O)CC1
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2ccccc2)c2c(C31CCN(CC3)C(=O)c1nn3c(c1)nccc3)cccc2
• InChI: InChI=1S/C27H25N5O3/c33-24-23(29-25(34)18-7-2-1-3-8-18)19-9-4-5-10-20(19)27(24)11-15-31(16-12-27)26(35)21-17-22-28-13-6-14-32(22)30-21/h1-10,13-14,17,23-24,33H,11-12,15-16H2,(H,29,34)/t23-,24+/m1/s1
• InChIKey: QBQMDYQZKSBSFT-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-1'-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: N-[(2R*,3R*)-2-hydroxy-1'-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.845194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3740788
• LogD (pH = 7.4): 2.374079
• Log P: 2.3740792
• 摩尔折射率: 141.2679 cm^3
• 极化性: 49.306915 Å^3
• 极化表面积: 99.83 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: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -6.13
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 3