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)methyl]pyrrolidin-2-one

• ChemBase编号: 753503
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C23H28N4O2/c1-16-24-20-15-29-21-8-3-2-7-18(21)12-19(20)23(25-16)27-11-4-6-17(14-27)13-26-10-5-9-22(26)28/h2-3,7-8,17H,4-6,9-15H2,1H3
• InChIKey: LHFRDAUSPGHZDB-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)methyl]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)methyl]pyrrolidin-2-one
• 别名: 1-{[1-(2-methyl-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): 3.1227512
• LogD (pH = 7.4): 3.182386
• Log P: 3.183202
• 摩尔折射率: 113.6584 cm^3
• 极化性: 42.748943 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: 2.18
• LOG S: -5.03
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3