6-[4-(pyrrolidin-1-yl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 607270
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCC(N2CCCC2)CC1
• Canonical SMILES: O=c1[nH]c(nc2c1Cc1ccccc1OC2)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C21H26N4O2/c26-20-17-13-15-5-1-2-6-19(15)27-14-18(17)22-21(23-20)25-11-7-16(8-12-25)24-9-3-4-10-24/h1-2,5-6,16H,3-4,7-14H2,(H,22,23,26)
• InChIKey: VLZKCRKXDHWOJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(pyrrolidin-1-yl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-[4-(pyrrolidin-1-yl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.959629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8269964
• LogD (pH = 7.4): -0.8502862
• Log P: 0.6731533
• 摩尔折射率: 105.8277 cm^3
• 极化性: 40.068108 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.13
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2