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

• ChemBase编号: 751617
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cc3onc(c3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cc1onc(c1)C
• InChI: InChI=1S/C16H24N4O3/c1-11-6-14(23-17-11)7-15(21)20-9-12-4-5-13(20)10-19(8-12)16(22)18(2)3/h6,12-13H,4-5,7-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: PVHOBDDYOFKTLP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(3-methyl-5-isoxazolyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.57477826
• LogD (pH = 7.4): -0.5747731
• Log P: -0.574773
• 摩尔折射率: 85.505 cm^3
• 极化性: 32.338215 Å^3
• 极化表面积: 69.89 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: 0
• Log P: 0.33
• LOG S: -3.13
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2