1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 596589
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1([C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C(=O)CCCn1cncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)CCCn1cncc1
• InChI: InChI=1S/C23H30N4O/c28-23(6-3-10-25-11-9-24-17-25)27-15-18-7-8-21(27)16-26(14-18)22-12-19-4-1-2-5-20(19)13-22/h1-2,4-5,9,11,17-18,21-22H,3,6-8,10,12-16H2/t18-,21+/m0/s1
• InChIKey: MYRLKKLVMQXCRZ-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(imidazol-1-yl)butan-1-one
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[4-(1H-imidazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6183684
• LogD (pH = 7.4): 0.24913265
• Log P: 2.2525144
• 摩尔折射率: 111.283 cm^3
• 极化性: 42.91345 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5