N,N-dimethyl-2-[(1S,5R)-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 440525
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(=O)Cc2nonc2C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cc1nonc1C
• InChI: InChI=1S/C16H25N5O3/c1-11-14(18-24-17-11)6-15(22)21-8-12-4-5-13(21)9-20(7-12)10-16(23)19(2)3/h12-13H,4-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: HRSSIPZFONJLAL-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9578712
• LogD (pH = 7.4): -1.3857303
• Log P: -1.106932
• 摩尔折射率: 89.143 cm^3
• 极化性: 33.712666 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.5
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4