1-(1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase编号: 572693
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C22H26N4O2/c1-15-23-19-14-28-20-8-3-2-6-16(20)12-18(19)22(24-15)25-10-4-7-17(13-25)26-11-5-9-21(26)27/h2-3,6,8,17H,4-5,7,9-14H2,1H3
• InChIKey: QVVRFRATTFAOIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-methyl-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)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{6-methyl-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)pyrrolidin-2-one
• 别名: 1-[1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0530865
• LogD (pH = 7.4): 3.111293
• Log P: 3.1120882
• 摩尔折射率: 108.7184 cm^3
• 极化性: 40.909023 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.76
• LOG S: -4.57
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2