(1S,5R)-3-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 567704
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(ncc(CN2C[C@@H]3C(=O)N[C@H](C2)CCC3)cn1)N1CCCC1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C17H25N5O/c23-16-14-4-3-5-15(20-16)12-21(11-14)10-13-8-18-17(19-9-13)22-6-1-2-7-22/h8-9,14-15H,1-7,10-12H2,(H,20,23)/t14-,15+/m1/s1
• InChIKey: HYCLIXHESURHSG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.707191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2651165
• LogD (pH = 7.4): 0.493925
• Log P: 1.1623219
• 摩尔折射率: 90.4296 cm^3
• 极化性: 34.16928 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.82
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3