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

• ChemBase编号: 825985
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: c1(c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N)c1c(ccc(c1)F)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(F)ccc1OC)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C18H17FN4O/c1-24-15-5-2-9(19)6-11(15)16-12(8-20)18(21)23-14-7-10-3-4-13(22-10)17(14)16/h2,5-6,10,13,22H,3-4,7H2,1H3,(H2,21,23)/t10-,13+/m0/s1
• InChIKey: XYAKQIVKLHJQOL-GXFFZTMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.718212 Å^3
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 19.41968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0625939
• LogD (pH = 7.4): -0.46724808
• Log P: 2.1628497
• 摩尔折射率: 89.3136 cm^3

Provided by Chembridge

• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.7