(1R,9S)-5-amino-3-(furan-3-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 414015
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cocc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cocc1)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C16H16N4O/c1-20-10-2-3-13(20)15-12(6-10)19-16(18)11(7-17)14(15)9-4-5-21-8-9/h4-5,8,10,13H,2-3,6H2,1H3,(H2,18,19)/t10-,13+/m0/s1
• InChIKey: BJHMMPYCQDOTGW-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(furan-3-yl)-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-3-(furan-3-yl)-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-4-(3-furyl)-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.432295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7220952
• LogD (pH = 7.4): 1.0364072
• Log P: 1.7011124
• 摩尔折射率: 80.4421 cm^3
• 极化性: 31.260868 Å^3
• 极化表面积: 79.08 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.43
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 1