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

• ChemBase编号: 433805
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc2c(cc1C)OCO2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc3OCOc3cc1C)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C20H20N4O2/c1-10-5-16-17(26-9-25-16)7-12(10)18-13(8-21)20(22)23-14-6-11-3-4-15(19(14)18)24(11)2/h5,7,11,15H,3-4,6,9H2,1-2H3,(H2,22,23)/t11-,15+/m0/s1
• InChIKey: VZFOLXFCFRSKSZ-XHDPSFHLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.507236
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.05624656
• LogD (pH = 7.4): 1.8304505
• Log P: 2.6975217
• 摩尔折射率: 98.7368 cm^3
• 极化性: 38.614433 Å^3
• 极化表面积: 84.4 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: 1
• Log P: 3.42
• LOG S: -3.92
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 1