methyl 3-(cyclobutylmethoxy)-5-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}benzoate

• ChemBase编号: 532679
• 分子式: C21H27NO5
• 平均质量: 373.44278
• 单一同位素质量: 373.18892297
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N1CCC2(OCC2)CC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C21H27NO5/c1-25-20(24)17-11-16(12-18(13-17)26-14-15-3-2-4-15)19(23)22-8-5-21(6-9-22)7-10-27-21/h11-13,15H,2-10,14H2,1H3
• InChIKey: FWSRRBYVOCIWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-(1-oxa-7-azaspiro[3.5]non-7-ylcarbonyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1155794
• LogD (pH = 7.4): 2.1155794
• Log P: 2.1155794
• 摩尔折射率: 101.2228 cm^3
• 极化性: 38.894672 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.26
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6