2-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 523137
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C19H26N4OS/c1-13(2)5-7-23-10-14-3-4-15(23)11-22(9-14)12-17-20-16-6-8-25-18(16)19(24)21-17/h5-6,8,14-15H,3-4,7,9-12H2,1-2H3,(H,20,21,24)/t14-,15+/m0/s1
• InChIKey: GUMDFZGAIOTSBQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 2-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3H-thieno[3,2-d]pyrimidin-4-one
• 别名: 2-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.067668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40179634
• LogD (pH = 7.4): 1.3803952
• Log P: 2.0116324
• 摩尔折射率: 104.6985 cm^3
• 极化性: 38.948086 Å^3
• 极化表面积: 47.94 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: 2.84
• LOG S: -4.24
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4