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

• ChemBase编号: 631186
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1c(c(OC)ccc1)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1F)OC)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C19H19FN4O/c1-24-10-6-7-14(24)17-13(8-10)23-19(22)12(9-21)16(17)11-4-3-5-15(25-2)18(11)20/h3-5,10,14H,6-8H2,1-2H3,(H2,22,23)/t10-,14+/m0/s1
• InChIKey: KHTHRZLATSOQTB-IINYFYTJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(2-fluoro-3-methoxyphenyl)-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-(2-fluoro-3-methoxyphenyl)-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-(2-fluoro-3-methoxyphenyl)-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.397392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22519419
• LogD (pH = 7.4): 1.9656975
• Log P: 2.5458975
• 摩尔折射率: 94.6083 cm^3
• 极化性: 36.560726 Å^3
• 极化表面积: 75.17 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: 3.32
• LOG S: -3.76
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 2