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

• ChemBase编号: 845766
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C20H20N4O3/c1-24-10-3-4-14(24)19-13(5-10)23-20(22)12(8-21)18(19)11-6-16-17(27-9-26-16)7-15(11)25-2/h6-7,10,14H,3-5,9H2,1-2H3,(H2,22,23)/t10-,14+/m0/s1
• InChIKey: DDAVQUHELZDRIH-IINYFYTJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-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-(6-methoxy-2H-1,3-benzodioxol-5-yl)-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-(6-methoxy-1,3-benzodioxol-5-yl)-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.429365
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.41564924
• LogD (pH = 7.4): 1.3454447
• Log P: 2.026429
• 摩尔折射率: 100.1588 cm^3
• 极化性: 39.370586 Å^3
• 极化表面积: 93.63 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: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.36
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 2