4-[2-(2-fluorophenyl)ethyl]-11-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 844861
• 分子式: C25H29FN4O2S
• 平均质量: 468.5867632
• 单一同位素质量: 468.19952541
• SMILES: c12c(ncn(c1=O)CCc1c(F)cccc1)sc1c2CCC(C1)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1F
• InChI: InChI=1S/C25H29FN4O2S/c26-20-6-2-1-5-17(20)10-14-30-16-28-24-23(25(30)32)19-9-8-18(15-21(19)33-24)27-11-4-13-29-12-3-7-22(29)31/h1-2,5-6,16,18,27H,3-4,7-15H2
• InChIKey: SHGZNEXCUCZESD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-fluorophenyl)ethyl]-11-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-(2-fluorophenyl)ethyl]-11-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(2-fluorophenyl)ethyl]-7-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10291928
• LogD (pH = 7.4): 0.71825
• Log P: 3.1068673
• 摩尔折射率: 129.1751 cm^3
• 极化性: 48.006668 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.6
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8