(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 526656
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3n(ccn3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nccn1C)C
• InChI: InChI=1S/C18H27N5O/c1-13-17(14(2)24-20-13)11-22-8-15-4-5-16(10-22)23(9-15)12-18-19-6-7-21(18)3/h6-7,15-16H,4-5,8-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: VJZNMRNDOBNVNA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5210898
• LogD (pH = 7.4): -0.41118905
• Log P: 0.93017083
• 摩尔折射率: 95.4465 cm^3
• 极化性: 36.171215 Å^3
• 极化表面积: 50.33 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: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 4