N,N-dimethyl-2-[(1S,5R)-3-(4-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 369380
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ccn3)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Cc1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C16H23N5O2/c1-11-6-7-17-16(18-11)20-8-12-4-5-13(9-20)21(15(12)23)10-14(22)19(2)3/h6-7,12-13H,4-5,8-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: JAJNIGQBMGGOCS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-(4-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-(4-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-3-(4-methyl-2-pyrimidinyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17322743
• LogD (pH = 7.4): -0.15622333
• Log P: -0.15600193
• 摩尔折射率: 86.9333 cm^3
• 极化性: 32.70107 Å^3
• 极化表面积: 69.64 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: 0
• Log P: 0.59
• LOG S: -2.02
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3