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

• ChemBase编号: 762394
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N)c1cc2c(cc1C)OCCO2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc3OCCOc3cc1C)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C20H20N4O2/c1-10-6-16-17(26-5-4-25-16)8-12(10)18-13(9-21)20(22)24-15-7-11-2-3-14(23-11)19(15)18/h6,8,11,14,23H,2-5,7H2,1H3,(H2,22,24)/t11-,14+/m0/s1
• InChIKey: WVMQLPSRJHRQAS-SMDDNHRTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.508902
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0220609
• LogD (pH = 7.4): -0.4440779
• Log P: 2.204373
• 摩尔折射率: 98.6326 cm^3
• 极化性: 38.61675 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.97
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 1