1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 590435
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C21H29N3O4/c1-15-5-6-16-17(12-15)23-19(22-16)13-27-14-20(25)24-9-7-21(8-10-24)18(26-2)4-3-11-28-21/h5-6,12,18H,3-4,7-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: AGZHDYABYDHDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: 5-methoxy-9-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 11.399739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0329489
• LogD (pH = 7.4): 1.1421624
• Log P: 1.1438053
• 摩尔折射率: 105.2238 cm^3
• 极化性: 42.173702 Å^3
• 极化表面积: 76.68 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: 1
• Log P: 2.77
• LOG S: -4.39
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 5