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

• ChemBase编号: 315883
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: c1(nc2n(c1)c(ccc2)C)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)c1nc3n(c1)c(C)ccc3)cccc2
• InChI: InChI=1S/C29H30N4O4/c1-3-36-26-25(31-27(34)23-11-7-17-37-23)20-9-4-5-10-21(20)29(26)13-15-32(16-14-29)28(35)22-18-33-19(2)8-6-12-24(33)30-22/h4-12,17-18,25-26H,3,13-16H2,1-2H3,(H,31,34)/t25-,26+/m1/s1
• InChIKey: GNQBCQGMYJMNOP-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.079724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7354057
• LogD (pH = 7.4): 2.7403271
• Log P: 2.7403984
• 摩尔折射率: 140.4711 cm^3
• 极化性: 52.603146 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -7.25
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3