N-[(2R,3R)-1'-{imidazo[1,2-a]pyridine-2-carbonyl}-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 728579
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)C)OCc2ncccc2)CC1
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccn1)CCN(CC2)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C29H29N5O3/c1-20(35)31-26-22-9-2-3-10-23(22)29(27(26)37-19-21-8-4-6-14-30-21)12-16-33(17-13-29)28(36)24-18-34-15-7-5-11-25(34)32-24/h2-11,14-15,18,26-27H,12-13,16-17,19H2,1H3,(H,31,35)/t26-,27+/m1/s1
• InChIKey: LECAMFDKRWLZEZ-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{imidazo[1,2-a]pyridine-2-carbonyl}-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-{imidazo[1,2-a]pyridine-2-carbonyl}-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-2-(2-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.047242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8452531
• LogD (pH = 7.4): 1.8577195
• Log P: 1.8578807
• 摩尔折射率: 139.4449 cm^3
• 极化性: 53.268562 Å^3
• 极化表面积: 88.83 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: 1.38
• LOG S: -5.92
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5