(1R,4S)-2-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 725212
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1(C(=O)c2c(N3Cc4c(nc(nc4)CC(C)C)C3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2)C
• InChI: InChI=1S/C22H27N5O/c1-14(2)8-20-24-10-16-12-26(13-19(16)25-20)21-18(4-3-7-23-21)22(28)27-11-15-5-6-17(27)9-15/h3-4,7,10,14-15,17H,5-6,8-9,11-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: SUGBULFXYXXHFM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-2-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4S)-2-{2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: 6-{3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]pyridin-2-yl}-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0714355
• LogD (pH = 7.4): 3.1855855
• Log P: 3.1872644
• 摩尔折射率: 109.7774 cm^3
• 极化性: 41.038578 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 0.64
• LOG S: -2.5
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4