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

• ChemBase编号: 344544
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(o1)Cn1ccnc1
• InChI: InChI=1S/C19H24N4O3/c1-2-8-23-15-4-3-14(18(23)24)10-22(11-15)19(25)17-6-5-16(26-17)12-21-9-7-20-13-21/h5-7,9,13-15H,2-4,8,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: RNPAAFUMFIMFSB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-6-propyl-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): 0.1919891
• LogD (pH = 7.4): 0.6565743
• Log P: 0.7181653
• 摩尔折射率: 96.4796 cm^3
• 极化性: 36.42072 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: 0.43
• LOG S: -2.17
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5