benzyl 3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

• ChemBase编号: 161770
• 分子式: C29H29NO5
• 平均质量: 471.54426
• 单一同位素质量: 471.20457303
• SMILES: C12CCC(N1C(=O)OCc1ccccc1)CC(OC(=O)C(c1ccccc1)(O)c1ccccc1)C2
• Canonical SMILES: O=C(N1C2CCC1CC(C2)OC(=O)C(c1ccccc1)(c1ccccc1)O)OCc1ccccc1
• InChI: InChI=1S/C29H29NO5/c31-27(29(33,22-12-6-2-7-13-22)23-14-8-3-9-15-23)35-26-18-24-16-17-25(19-26)30(24)28(32)34-20-21-10-4-1-5-11-21/h1-15,24-26,33H,16-20H2
• InChIKey: CLCPAHCEDVUIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
• IUPAC传统名: benzyl 3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
• 别名: N-Desmethyl N-Benzyloxycarbonyltropan-3α-yl-(2-hydroxy-2,2-diphenyl)acetate; (3-endo)-3-[(2-Hydroxy-2,2-diphenylacetyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic Acid Phenylmethyl Ester; N-Benzyloxycarbonyl Norglipin

登记号

• CAS号: 1334608-49-9
• PubChem SID: 162255905
• PubChem CID: 46780767

理论计算性质

• Acid pKa: 11.049494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8262362
• LogD (pH = 7.4): 4.8261404
• Log P: 4.8262377
• 摩尔折射率: 131.0911 cm^3
• 极化性: 51.582638 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; DMSO; Methanol
• 外观: White Solid