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

• ChemBase编号: 440718
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12c(N3CCC4(OCC(C4)O)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: OC1COC2(C1)CCN(CC2)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H23N3O3/c24-15-10-20(26-11-15)5-7-23(8-6-20)19-16-9-14-3-1-2-4-18(14)25-12-17(16)21-13-22-19/h1-4,13,15,24H,5-12H2
• InChIKey: FMYTYEKMAAAOJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.372928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6557416
• LogD (pH = 7.4): 1.6620326
• Log P: 1.6621134
• 摩尔折射率: 98.9212 cm^3
• 极化性: 37.415035 Å^3
• 极化表面积: 67.71 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: 1.14
• LOG S: -3.86
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 1