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

• ChemBase编号: 405695
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c12c(ncn(c1=O)CC1N(C(=O)CC1)C)sc1c2CCCC1
• Canonical SMILES: O=C1CCC(N1C)Cn1cnc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C16H19N3O2S/c1-18-10(6-7-13(18)20)8-19-9-17-15-14(16(19)21)11-4-2-3-5-12(11)22-15/h9-10H,2-8H2,1H3
• InChIKey: JTVLGSXVQPFQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-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-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-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): 2.0113127
• LogD (pH = 7.4): 2.0118515
• Log P: 2.0118582
• 摩尔折射率: 86.3379 cm^3
• 极化性: 31.72551 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.85
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2