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

• ChemBase编号: 495363
• 分子式: C16H22FN5O
• 平均质量: 319.3771832
• 单一同位素质量: 319.18083857
• SMILES: n1c(N2C[C@H]3C(=O)N([C@@H](C2)CC3)C)ncc(c1N1CCCC1)F
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C16H22FN5O/c1-20-12-5-4-11(15(20)23)9-22(10-12)16-18-8-13(17)14(19-16)21-6-2-3-7-21/h8,11-12H,2-7,9-10H2,1H3/t11-,12+/m0/s1
• InChIKey: LKGUKHRZWVWKBR-NWDGAFQWSA-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-methyl-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-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-6-methyl-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): 1.7269964
• LogD (pH = 7.4): 1.8435098
• Log P: 1.8452358
• 摩尔折射率: 87.1411 cm^3
• 极化性: 31.67589 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.73
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2