N,N-dimethyl-2-[(1S,5R)-6-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 619264
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)c(=O)[nH]c(nc1)C
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C17H25N5O3/c1-11-18-6-14(16(24)19-11)17(25)22-8-12-4-5-13(22)9-21(7-12)10-15(23)20(2)3/h6,12-13H,4-5,7-10H2,1-3H3,(H,18,19,24)/t12-,13+/m0/s1
• InChIKey: CWPRGOAXJHKGSV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.024516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7546263
• LogD (pH = 7.4): -2.1190484
• Log P: -1.9048153
• 摩尔折射率: 92.6113 cm^3
• 极化性: 35.548206 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: -1.62
• LOG S: -1.66
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3