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

• ChemBase编号: 856629
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c2c3[C@@H]4N([C@H](Cc3nc(c2C#N)N)CC4)C)n[nH]c2c1cc(cc2)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1n[nH]c3c1cc(OC)cc3)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C20H20N6O/c1-26-10-3-6-16(26)18-15(7-10)23-20(22)13(9-21)17(18)19-12-8-11(27-2)4-5-14(12)24-25-19/h4-5,8,10,16H,3,6-7H2,1-2H3,(H2,22,23)(H,24,25)/t10-,16+/m0/s1
• InChIKey: GAVSDSKSNCCWMR-MGPLVRAMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(5-methoxy-1H-indazol-3-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-(5-methoxy-1H-indazol-3-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-(5-methoxy-1H-indazol-3-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: 12.7892885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.58791053
• LogD (pH = 7.4): 1.1848083
• Log P: 2.1121078
• 摩尔折射率: 104.035 cm^3
• 极化性: 41.246067 Å^3
• 极化表面积: 103.85 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: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.46
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 2