(1S,5R)-3-(4-cyclopentylpyrimidin-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 615696
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C1(=O)N([C@H]2CN(c3nc(C4CCCC4)ccn3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H28N4O2/c1-25-11-10-23-16-7-6-15(18(23)24)12-22(13-16)19-20-9-8-17(21-19)14-4-2-3-5-14/h8-9,14-16H,2-7,10-13H2,1H3/t15-,16+/m0/s1
• InChIKey: CTLBAVUCILZLSN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-cyclopentylpyrimidin-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-cyclopentylpyrimidin-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-cyclopentylpyrimidin-2-yl)-6-(2-methoxyethyl)-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: 0
• LogD (pH = 5.5): 2.3388257
• LogD (pH = 7.4): 2.3474522
• Log P: 2.3475633
• 摩尔折射率: 96.8778 cm^3
• 极化性: 36.950737 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.06
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5