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

• ChemBase编号: 383709
• 分子式: C19H18ClFN4O
• 平均质量: 372.8238232
• 单一同位素质量: 372.11531712
• SMILES: c12c(c3c(c(ccc3Cl)OC)F)c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N
• Canonical SMILES: COc1ccc(c(c1F)c1c2c(C[C@H]3N([C@@H]2CC3)C)nc(c1C#N)N)Cl
• InChI: InChI=1S/C19H18ClFN4O/c1-25-9-3-5-13(25)17-12(7-9)24-19(23)10(8-22)15(17)16-11(20)4-6-14(26-2)18(16)21/h4,6,9,13H,3,5,7H2,1-2H3,(H2,23,24)/t9-,13+/m0/s1
• InChIKey: HGDVIEZTLSJKLR-TVQRCGJNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(6-chloro-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-(6-chloro-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-(6-chloro-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: 19.340918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4186229
• LogD (pH = 7.4): 2.9254928
• Log P: 3.1499422
• 摩尔折射率: 99.4131 cm^3
• 极化性: 38.44964 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: 3.45
• LOG S: -4.12
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 2