6-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-2-carbonitrile

• ChemBase编号: 685124
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(C#N)ccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C17H20N4O/c18-8-14-2-1-3-16(19-14)20-10-13-6-7-15(11-20)21(17(13)22)9-12-4-5-12/h1-3,12-13,15H,4-7,9-11H2/t13-,15+/m0/s1
• InChIKey: AWIQLAUVMRTCSI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-2-carbonitrile
• 别名: 6-[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2379758
• LogD (pH = 7.4): 2.2382646
• Log P: 2.2382684
• 摩尔折射率: 83.4795 cm^3
• 极化性: 31.69196 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.59
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3