(1S,5R)-6-(cyclopropylmethyl)-3-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 755471
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3oc(cc3)Cn3cncc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)c1ccc(o1)Cn1ccnc1
• InChI: InChI=1S/C20H24N4O3/c25-19-15-3-4-16(24(19)9-14-1-2-14)11-23(10-15)20(26)18-6-5-17(27-18)12-22-8-7-21-13-22/h5-8,13-16H,1-4,9-12H2/t15-,16+/m0/s1
• InChIKey: BKNBLFLWFROJKZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.09323573
• LogD (pH = 7.4): 0.5578212
• Log P: 0.6194122
• 摩尔折射率: 99.149 cm^3
• 极化性: 37.536766 Å^3
• 极化表面积: 71.58 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: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.42
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5