(1S,5R)-3-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 675869
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C19H29N5O2/c1-14-4-7-17(22(14)2)19-21-20-18(26-19)13-23-10-15-5-6-16(12-23)24(11-15)8-9-25-3/h4,7,15-16H,5-6,8-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: CKWHHCCIAWOWOI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-6-(2-methoxyethyl)-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): -2.3072424
• LogD (pH = 7.4): -0.59370446
• Log P: 0.7873719
• 摩尔折射率: 113.5526 cm^3
• 极化性: 39.491802 Å^3
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.09
• LOG S: -0.89
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 6