5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 682808
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(onc4C)C)C[C@@H](C2)CC3)c(=O)[nH]c(nc1)C
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O3/c1-11-17(12(2)27-22-11)10-23-7-14-4-5-15(9-23)24(8-14)19(26)16-6-20-13(3)21-18(16)25/h6,14-15H,4-5,7-10H2,1-3H3,(H,20,21,25)/t14-,15+/m0/s1
• InChIKey: MJBMZRZIUWSYSB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.061052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9920542
• LogD (pH = 7.4): -1.2295473
• Log P: -0.7434827
• 摩尔折射率: 100.7069 cm^3
• 极化性: 37.91441 Å^3
• 极化表面积: 91.04 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: 6
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.62
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 3