(1R,5R)-6-propyl-3-{thieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 588280
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: N1(c2c3c(ncn2)scc3)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncnc2c1ccs2
• InChI: InChI=1S/C16H22N4S/c1-2-6-19-8-12-3-4-13(19)10-20(9-12)15-14-5-7-21-16(14)18-11-17-15/h5,7,11-13H,2-4,6,8-10H2,1H3/t12-,13-/m1/s1
• InChIKey: BJONMGQWCBPQOM-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07008535
• LogD (pH = 7.4): 1.2999598
• Log P: 3.2922597
• 摩尔折射率: 87.9012 cm^3
• 极化性: 33.67469 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.03
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3