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

• ChemBase编号: 403847
• 分子式: C19H18ClFN4O
• 平均质量: 372.8238232
• 单一同位素质量: 372.11531712
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)c1c2c(C[C@H]3N([C@@H]2CC3)C)nc(c1C#N)N
• InChI: InChI=1S/C19H18ClFN4O/c1-25-10-3-4-15(25)17-14(7-10)24-19(23)11(8-22)16(17)9-5-12(20)18(26-2)13(21)6-9/h5-6,10,15H,3-4,7H2,1-2H3,(H2,23,24)/t10-,15+/m0/s1
• InChIKey: KBOAOQWYCQENRJ-ZUZCIYMTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(3-chloro-5-fluoro-4-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-(3-chloro-5-fluoro-4-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-(3-chloro-5-fluoro-4-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: 19.502823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.591032
• LogD (pH = 7.4): 2.3630404
• Log P: 3.1499422
• 摩尔折射率: 99.4131 cm^3
• 极化性: 38.459324 Å^3
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.7
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 2