N-[(2R,3R)-1'-(1H-1,3-benzodiazole-5-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 672445
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ncccc1)CCN(C(=O)c1cc3nc[nH]c3cc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccn1)CCN(CC2)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C29H29N5O3/c1-19(35)33-26-22-7-2-3-8-23(22)29(27(26)37-17-21-6-4-5-13-30-21)11-14-34(15-12-29)28(36)20-9-10-24-25(16-20)32-18-31-24/h2-10,13,16,18,26-27H,11-12,14-15,17H2,1H3,(H,31,32)(H,33,35)/t26-,27+/m1/s1
• InChIKey: ZFFKLUNUBBQHMF-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(1H-1,3-benzodiazole-5-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(1H-1,3-benzodiazole-5-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-(1H-benzimidazol-5-ylcarbonyl)-2-(2-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.729611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8688418
• LogD (pH = 7.4): 1.9704859
• Log P: 1.9719849
• 摩尔折射率: 138.849 cm^3
• 极化性: 54.61668 Å^3
• 极化表面积: 100.21 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: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -5.85
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5