4-[(4-methylphenyl)methyl]-11-(pyrrolidin-1-yl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 770099
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCCC1
• InChI: InChI=1S/C22H25N3OS/c1-15-4-6-16(7-5-15)13-25-14-23-21-20(22(25)26)18-9-8-17(12-19(18)27-21)24-10-2-3-11-24/h4-7,14,17H,2-3,8-13H2,1H3
• InChIKey: CCFCRSFYDZUAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-11-(pyrrolidin-1-yl)-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-[(4-methylphenyl)methyl]-11-(pyrrolidin-1-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(4-methylbenzyl)-7-(1-pyrrolidinyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.175473
• LogD (pH = 7.4): 2.6923141
• Log P: 4.4452696
• 摩尔折射率: 112.0296 cm^3
• 极化性: 41.491447 Å^3
• 极化表面积: 35.91 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: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.5
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3