1-[2-(1-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 782812
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: c12c(N3C(CCN4C(=O)CCC4)CCCC3)ncnc1sc1c2CCNC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C20H27N5OS/c26-17-5-3-9-24(17)11-7-14-4-1-2-10-25(14)19-18-15-6-8-21-12-16(15)27-20(18)23-13-22-19/h13-14,21H,1-12H2
• InChIKey: RLUFYKDTBWYWKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-{2-[1-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)piperidin-2-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84404236
• LogD (pH = 7.4): 0.66335154
• Log P: 2.1690352
• 摩尔折射率: 108.962 cm^3
• 极化性: 41.44448 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.61
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4