(1S,8R)-4-amino-6-(5-cyano-1-methyl-1H-pyrrol-3-yl)-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carbonitrile

• ChemBase编号: 826153
• 分子式: C17H15N5
• 平均质量: 289.3345
• 单一同位素质量: 289.13274551
• SMILES: c1(c2c(nc(c1C#N)N)[C@@H]1C[C@H]2CC1)c1cn(c(c1)C#N)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c(c1)C#N)C)[C@@H]1CC[C@H]2C1
• InChI: InChI=1S/C17H15N5/c1-22-8-11(5-12(22)6-18)14-13(7-19)17(20)21-16-10-3-2-9(4-10)15(14)16/h5,8-10H,2-4H2,1H3,(H2,20,21)/t9-,10+/m1/s1
• InChIKey: ZEXULXWVGJNHNZ-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,8R)-4-amino-6-(5-cyano-1-methyl-1H-pyrrol-3-yl)-3-azatricyclo[6.2.1.0^2,^7]undeca-2,4,6-triene-5-carbonitrile
• IUPAC传统名: (1S,8R)-4-amino-6-(5-cyano-1-methylpyrrol-3-yl)-3-azatricyclo[6.2.1.0^2,^7]undeca-2,4,6-triene-5-carbonitrile
• 别名: (5R*,8S*)-2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-5,6,7,8-tetrahydro-5,8-methanoquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3419127
• LogD (pH = 7.4): 2.351837
• Log P: 2.351965
• 摩尔折射率: 84.8057 cm^3
• 极化性: 32.253304 Å^3
• 极化表面积: 91.42 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: 1
• Log P: 3.56
• LOG S: -4.62
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 1