(1R,5R)-N,N-dimethyl-6-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 708559
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)c(=O)[nH]cnc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc[nH]c1=O)N(C)C
• InChI: InChI=1S/C15H21N5O3/c1-18(2)15(23)19-6-10-3-4-11(8-19)20(7-10)14(22)12-5-16-9-17-13(12)21/h5,9-11H,3-4,6-8H2,1-2H3,(H,16,17,21)/t10-,11+/m0/s1
• InChIKey: PPGDHIFFVPLBQE-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(4-oxo-3H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.153403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.572313
• LogD (pH = 7.4): -1.5789464
• Log P: -1.5722234
• 摩尔折射率: 83.1619 cm^3
• 极化性: 31.515614 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.71
• LOG S: -1.38
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 1