methyl 1-methyl-2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 689564
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)N1CCC2(OCCC2)CC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C18H23N3O3/c1-20-15-5-4-13(16(22)23-2)12-14(15)19-17(20)21-9-7-18(8-10-21)6-3-11-24-18/h4-5,12H,3,6-11H2,1-2H3
• InChIKey: UXGUEBYADPNIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-methyl-2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-methyl-2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4924257
• LogD (pH = 7.4): 2.5686316
• Log P: 2.569703
• 摩尔折射率: 91.6985 cm^3
• 极化性: 35.92868 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.98
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3