1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 574677
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)Cc3nonc3C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)onc1C)Cc1nonc1C
• InChI: InChI=1S/C18H25N5O3/c1-11-16(13(3)25-19-11)10-22-7-14-4-5-15(9-22)23(8-14)18(24)6-17-12(2)20-26-21-17/h14-15H,4-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: VBDFNRSMQINGAX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.20211
• LogD (pH = 7.4): -0.44762796
• Log P: 0.19462514
• 摩尔折射率: 97.2386 cm^3
• 极化性: 36.077965 Å^3
• 极化表面积: 88.5 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: 7
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.15
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 4