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

• ChemBase编号: 679798
• 分子式: C19H19FN4
• 平均质量: 322.3793632
• 单一同位素质量: 322.15937485
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(cc(c1)C)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(C)cc(c1)F)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C19H19FN4/c1-10-5-11(7-12(20)6-10)17-14(9-21)19(22)23-15-8-13-3-4-16(18(15)17)24(13)2/h5-7,13,16H,3-4,8H2,1-2H3,(H2,22,23)/t13-,16+/m0/s1
• InChIKey: KHGBJOIKZREQJD-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.499691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50971204
• LogD (pH = 7.4): 2.2821138
• Log P: 3.2169902
• 摩尔折射率: 93.1863 cm^3
• 极化性: 35.80435 Å^3
• 极化表面积: 65.94 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: 3.58
• LOG S: -3.87
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 1