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

• ChemBase编号: 675327
• 分子式: C18H26FN5O2
• 平均质量: 363.4297432
• 单一同位素质量: 363.20705332
• SMILES: n1c(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)ncc(c1N1CCCC1)F
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C18H26FN5O2/c1-26-9-8-24-14-5-4-13(17(24)25)11-23(12-14)18-20-10-15(19)16(21-18)22-6-2-3-7-22/h10,13-14H,2-9,11-12H2,1H3/t13-,14+/m0/s1
• InChIKey: NVHSDKLMIGWVKZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6800213
• LogD (pH = 7.4): 1.7965343
• Log P: 1.7982603
• 摩尔折射率: 98.1846 cm^3
• 极化性: 36.068573 Å^3
• 极化表面积: 61.8 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: 2.59
• LOG S: -4.06
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5