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

• ChemBase编号: 376640
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(c2oc(c(c2)C)C)c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1oc(c(c1)C)C)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C17H18N4O/c1-8-5-14(22-9(8)2)15-11(7-18)17(19)21-13-6-10-3-4-12(20-10)16(13)15/h5,10,12,20H,3-4,6H2,1-2H3,(H2,19,21)/t10-,12+/m0/s1
• InChIKey: SGCZJSDXLNGZDL-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(4,5-dimethylfuran-2-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-(4,5-dimethylfuran-2-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-(4,5-dimethyl-2-furyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.20679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.272349
• LogD (pH = 7.4): -0.64016086
• Log P: 1.9510483
• 摩尔折射率: 85.2158 cm^3
• 极化性: 32.94982 Å^3
• 极化表面积: 87.87 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.88
• 极化表面积: 87.87 Å^2
• 可自由旋转的化学键: 1