(1S,5R)-6-(cyclobutylmethyl)-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 739624
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(ccn3)CCC)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H30N4O/c1-2-9-22-10-8-20-18(22)14-21-12-16-6-7-17(13-21)23(19(16)24)11-15-4-3-5-15/h8,10,15-17H,2-7,9,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: DTGAFMDUWCWUTN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(1-propyl-1H-imidazol-2-yl)methyl]-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): 0.9228819
• LogD (pH = 7.4): 1.8921008
• Log P: 1.9551611
• 摩尔折射率: 95.1395 cm^3
• 极化性: 37.072376 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6