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

• ChemBase编号: 758270
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)NC1C(=O)NCC1
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)NC1CCNC1=O)cccc3
• InChI: InChI=1S/C17H18N4O2/c1-10-19-14-9-23-15-5-3-2-4-11(15)8-12(14)16(20-10)21-13-6-7-18-17(13)22/h2-5,13H,6-9H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: LGVTYVZISVCEIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 3-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)pyrrolidin-2-one
• 别名: 3-[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.562515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5151083
• LogD (pH = 7.4): 1.5767671
• Log P: 1.5776132
• 摩尔折射率: 87.532 cm^3
• 极化性: 32.441185 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 0.14
• LOG S: -4.0
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 2