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

• ChemBase编号: 561050
• 分子式: C18H17FN4
• 平均质量: 308.3527832
• 单一同位素质量: 308.14372478
• SMILES: c1(c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N)c1c(c(F)ccc1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1C)F)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C18H17FN4/c1-9-11(3-2-4-13(9)19)16-12(8-20)18(21)23-15-7-10-5-6-14(22-10)17(15)16/h2-4,10,14,22H,5-7H2,1H3,(H2,21,23)/t10-,14+/m0/s1
• InChIKey: ADTHOFUSJIWSQM-IINYFYTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.499344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3923112
• LogD (pH = 7.4): 0.18863177
• Log P: 2.8339422
• 摩尔折射率: 87.8916 cm^3
• 极化性: 33.962162 Å^3
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.2
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 1