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

• ChemBase编号: 464009
• 分子式: C21H25FN6O
• 平均质量: 396.4612032
• 单一同位素质量: 396.20738767
• SMILES: n1c(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)ncc(c1N1CCCC1)F
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C21H25FN6O/c22-18-11-24-21(25-19(18)26-9-3-4-10-26)27-12-15-6-7-17(14-27)28(20(15)29)13-16-5-1-2-8-23-16/h1-2,5,8,11,15,17H,3-4,6-7,9-10,12-14H2/t15-,17+/m0/s1
• InChIKey: NUHYNWRJYGILTA-DOTOQJQBSA-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-6-(pyridin-2-ylmethyl)-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): 2.2975974
• LogD (pH = 7.4): 2.431555
• Log P: 2.4335084
• 摩尔折射率: 109.0746 cm^3
• 极化性: 40.33634 Å^3
• 极化表面积: 65.46 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: 2.79
• LOG S: -3.17
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4