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

• ChemBase编号: 525720
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12[C@@H]3N([C@H](Cc2nc(c(c1c1cnc(cc1)OCC)C#N)N)CC3)C
• Canonical SMILES: CCOc1ccc(cn1)c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C19H21N5O/c1-3-25-16-7-4-11(10-22-16)17-13(9-20)19(21)23-14-8-12-5-6-15(18(14)17)24(12)2/h4,7,10,12,15H,3,5-6,8H2,1-2H3,(H2,21,23)/t12-,15+/m0/s1
• InChIKey: XOOYADPNFXEXNL-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(6-ethoxypyridin-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-(6-ethoxypyridin-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-(6-ethoxypyridin-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: 19.467314
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46031344
• LogD (pH = 7.4): 1.3134013
• Log P: 2.1367886
• 摩尔折射率: 97.2971 cm^3
• 极化性: 37.86061 Å^3
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.34
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3