1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 784367
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: N1(C(CN(c2c3c(ncn2)CCC3)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)c1ncnc2c1CCC2)C
• InChI: InChI=1S/C22H27FN4O/c1-15(2)20-13-26(22-18-4-3-5-19(18)24-14-25-22)11-10-21(28)27(20)12-16-6-8-17(23)9-7-16/h6-9,14-15,20H,3-5,10-13H2,1-2H3
• InChIKey: GOUWKPDOOBJJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.67479
• LogD (pH = 7.4): 3.9831293
• Log P: 3.9889643
• 摩尔折射率: 108.5958 cm^3
• 极化性: 40.62219 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.9
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4