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

• ChemBase编号: 414177
• 分子式: C20H20N4
• 平均质量: 316.3996
• 单一同位素质量: 316.16879666
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(C=C)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)C=C)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C20H20N4/c1-3-12-5-4-6-13(9-12)18-15(11-21)20(22)23-16-10-14-7-8-17(19(16)18)24(14)2/h3-6,9,14,17H,1,7-8,10H2,2H3,(H2,22,23)/t14-,17+/m0/s1
• InChIKey: LKFSUCWYAWWAFK-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(3-ethenylphenyl)-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-ethenylphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-10-methyl-4-(3-vinylphenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.510761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49730366
• LogD (pH = 7.4): 2.2612834
• Log P: 3.2975688
• 摩尔折射率: 97.615 cm^3
• 极化性: 37.97236 Å^3
• 极化表面积: 65.94 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.82
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 2