(1S,5R)-3-(6-aminopyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 546565
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(ncn3)N)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Nc1ncnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C16H23N5O/c17-14-6-15(19-10-18-14)20-8-12-4-5-13(9-20)21(16(12)22)7-11-2-1-3-11/h6,10-13H,1-5,7-9H2,(H2,17,18,19)/t12-,13+/m0/s1
• InChIKey: PIHOYZVJTSNWKP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-aminopyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-aminopyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(6-amino-4-pyrimidinyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.025351122
• LogD (pH = 7.4): 1.2912567
• Log P: 1.5005841
• 摩尔折射率: 86.566 cm^3
• 极化性: 31.947292 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 1.15
• LOG S: -2.38
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3