7-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 361602
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(N3CC4(OC(=O)NC4)CCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H20N4O3/c24-18-20-10-19(26-18)6-3-7-23(11-19)17-14-8-13-4-1-2-5-16(13)25-9-15(14)21-12-22-17/h1-2,4-5,12H,3,6-11H2,(H,20,24)
• InChIKey: QLMTVVBKEJDLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.390254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3680298
• LogD (pH = 7.4): 2.3778899
• Log P: 2.378021
• 摩尔折射率: 95.8462 cm^3
• 极化性: 36.182194 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.37
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 1