2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 658573
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(=N)n(c2c1cccc2)CC)CC(=O)N1CCC2(CC1)CCOCC2
• Canonical SMILES: CCn1c(=N)n(c2c1cccc2)CC(=O)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C20H28N4O2/c1-2-23-16-5-3-4-6-17(16)24(19(23)21)15-18(25)22-11-7-20(8-12-22)9-13-26-14-10-20/h3-6,21H,2,7-15H2,1H3
• InChIKey: IEFXNRCNRJMDJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(3-ethyl-2-imino-1,3-benzodiazol-1-yl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 1-ethyl-3-[2-(3-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]-1,3-dihydro-2H-benzimidazol-2-imine

理论计算性质

JChem

• Acid pKa: 15.294569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9985895
• LogD (pH = 7.4): 0.27680364
• Log P: 1.2913865
• 摩尔折射率: 114.1002 cm^3
• 极化性: 38.823196 Å^3
• 极化表面积: 59.87 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.78
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3