6-[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carbonitrile

• ChemBase编号: 513678
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N12[C@H]([C@H]3CN(c4nc(C#N)ccc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C17H20N4O/c18-8-14-3-1-5-16(19-14)20-9-12-7-13(11-20)15-4-2-6-17(22)21(15)10-12/h1,3,5,12-13,15H,2,4,6-7,9-11H2/t12?,13?,15-/m0/s1
• InChIKey: PWWAZMDIVDUZJY-PIMMBPRGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]pyridine-2-carbonitrile
• 别名: 6-[(1R,5R,11aS)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-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): 1.6753416
• LogD (pH = 7.4): 1.6756421
• Log P: 1.675646
• 摩尔折射率: 83.641 cm^3
• 极化性: 31.692015 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.12
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 1