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

• ChemBase编号: 403330
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC2(c3c([C@@H](NC(=O)c4occc4)[C@@H]2OCC)cccc3)CC1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)C(=O)c1cc3n(n1)cccn3)cccc2
• InChI: InChI=1S/C27H27N5O4/c1-2-35-24-23(29-25(33)21-9-5-16-36-21)18-7-3-4-8-19(18)27(24)10-14-31(15-11-27)26(34)20-17-22-28-12-6-13-32(22)30-20/h3-9,12-13,16-17,23-24H,2,10-11,14-15H2,1H3,(H,29,33)/t23-,24+/m1/s1
• InChIKey: IAFVYLOSNYOMDN-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.976285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.43426
• LogD (pH = 7.4): 2.43425
• Log P: 2.4342604
• 摩尔折射率: 143.1586 cm^3
• 极化性: 49.965034 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -6.54
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 3