4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 735193
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12c(ncn(c1=O)CC1CN(C(=O)C1)C1CC1)sc1c2CCNC1
• Canonical SMILES: O=C1CC(CN1C1CC1)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C17H20N4O2S/c22-14-5-10(8-21(14)11-1-2-11)7-20-9-19-16-15(17(20)23)12-3-4-18-6-13(12)24-16/h9-11,18H,1-8H2
• InChIKey: VVAJUAYBKMUWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[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): -2.3891919
• LogD (pH = 7.4): -0.6626722
• Log P: 0.22359185
• 摩尔折射率: 92.8095 cm^3
• 极化性: 34.447113 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.45
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3