6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 778312
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12c(c(c(s1)C(=O)N1C[C@@H]3N(CC4CC4)C[C@H](C1)CC3)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H24N4O2S/c1-11-15-17(24)20-10-21-18(15)26-16(11)19(25)23-8-13-4-5-14(9-23)22(7-13)6-12-2-3-12/h10,12-14H,2-9H2,1H3,(H,20,21,24)/t13-,14-/m1/s1
• InChIKey: KIBOUGKBKODWFI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 6-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.8057575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9749438
• LogD (pH = 7.4): 0.78908426
• Log P: 1.6625874
• 摩尔折射率: 102.6757 cm^3
• 极化性: 37.91824 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: 1.65
• LOG S: -3.33
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3