3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 582553
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1c2c([nH]c1CCC(=O)N1C[C@@H]3N(C[C@H](C1)CC3)CCOC)ccc(c2C)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H32N4O2/c1-15-4-7-19-22(16(15)2)24-20(23-19)8-9-21(27)26-13-17-5-6-18(14-26)25(12-17)10-11-28-3/h4,7,17-18H,5-6,8-14H2,1-3H3,(H,23,24)/t17-,18-/m1/s1
• InChIKey: VNKBNQPBUUMZRT-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: 2-{3-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}-4,5-dimethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.600086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2314322
• LogD (pH = 7.4): 1.1656151
• Log P: 2.244914
• 摩尔折射率: 110.9155 cm^3
• 极化性: 44.084396 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.29
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6