(1R,5R)-6-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 691337
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C18H27N5O3/c1-11-15(17(25)20-12(2)19-11)7-16(24)23-9-13-5-6-14(23)10-22(8-13)18(26)21(3)4/h13-14H,5-10H2,1-4H3,(H,19,20,25)/t13-,14+/m0/s1
• InChIKey: FMMMGJTUYHUPDF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3889081
• LogD (pH = 7.4): -1.3946303
• Log P: -1.3888177
• 摩尔折射率: 98.0207 cm^3
• 极化性: 37.0043 Å^3
• 极化表面积: 85.32 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.23
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2