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

• ChemBase编号: 379001
• 分子式: C18H16ClFN4
• 平均质量: 342.7978432
• 单一同位素质量: 342.10475243
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(c(cc1)F)Cl
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)Cl)F)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C18H16ClFN4/c1-24-10-3-5-15(24)17-14(7-10)23-18(22)11(8-21)16(17)9-2-4-13(20)12(19)6-9/h2,4,6,10,15H,3,5,7H2,1H3,(H2,22,23)/t10-,15+/m0/s1
• InChIKey: PPAVYQGXZWEINQ-ZUZCIYMTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(3-chloro-4-fluorophenyl)-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-4-fluorophenyl)-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-4-fluorophenyl)-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.51165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6733055
• LogD (pH = 7.4): 2.4475026
• Log P: 3.3076134
• 摩尔折射率: 92.9499 cm^3
• 极化性: 35.931114 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: 3.71
• LOG S: -4.12
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 1