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

• ChemBase编号: 583933
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: c12c(sc(c2C)C)ncnc1N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H26N4S/c1-12-13(2)24-19-17(12)18(20-11-21-19)23-9-15-5-6-16(10-23)22(8-15)7-14-3-4-14/h11,14-16H,3-10H2,1-2H3/t15-,16-/m1/s1
• InChIKey: OITWZYAMCSQAJL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 4-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-5,6-dimethylthieno[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): 0.95407563
• LogD (pH = 7.4): 2.2122004
• Log P: 4.352789
• 摩尔折射率: 100.6681 cm^3
• 极化性: 38.304695 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: 3.84
• LOG S: -3.97
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3