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

• ChemBase编号: 555569
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(N3CC(CN4C(=O)CCC4)CCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C22H26N4O2/c27-21-8-4-9-25(21)12-16-5-3-10-26(13-16)22-18-11-17-6-1-2-7-20(17)28-14-19(18)23-15-24-22/h1-2,6-7,15-16H,3-5,8-14H2
• InChIKey: UPMMXUQYOZUDNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4955616
• LogD (pH = 7.4): 2.5018392
• Log P: 2.5019197
• 摩尔折射率: 109.034 cm^3
• 极化性: 40.98523 Å^3
• 极化表面积: 58.56 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: 1.89
• LOG S: -4.68
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3