4-[(4-methanesulfonylmorpholin-2-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: 710377
• 分子式: C15H20N4O4S2
• 平均质量: 384.4737
• 单一同位素质量: 384.09259714
• SMILES: c12c(ncn(c1=O)CC1CN(S(=O)(=O)C)CCO1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)CC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O4S2/c1-25(21,22)19-4-5-23-10(8-19)7-18-9-17-14-13(15(18)20)11-2-3-16-6-12(11)24-14/h9-10,16H,2-8H2,1H3
• InChIKey: MIKZIUDBNTUKTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methanesulfonylmorpholin-2-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-[(4-methanesulfonylmorpholin-2-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-{[4-(methylsulfonyl)morpholin-2-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4049115
• LogD (pH = 7.4): -1.6784561
• Log P: -0.79262316
• 摩尔折射率: 95.0395 cm^3
• 极化性: 36.399086 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.71
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 2