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

• ChemBase编号: 759166
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C#N)c(N)nc2c1[C@H]1CC[C@H](N1)C2
• InChI: InChI=1S/C19H20N4O2/c1-24-15-6-3-10(7-16(15)25-2)17-12(9-20)19(21)23-14-8-11-4-5-13(22-11)18(14)17/h3,6-7,11,13,22H,4-5,8H2,1-2H3,(H2,21,23)/t11-,13+/m0/s1
• InChIKey: GSGHQQPCIZSEJP-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.512266
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3639458
• LogD (pH = 7.4): -0.7858257
• Log P: 1.8624763
• 摩尔折射率: 95.5604 cm^3
• 极化性: 37.584045 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.55
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 3