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

• ChemBase编号: 844052
• 分子式: C22H19N5
• 平均质量: 353.41976
• 单一同位素质量: 353.16404563
• SMILES: c1(c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N)c1cc(c2ncccc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)c1ccccn1)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C22H19N5/c23-12-16-20(14-5-3-4-13(10-14)17-6-1-2-9-25-17)21-18-8-7-15(26-18)11-19(21)27-22(16)24/h1-6,9-10,15,18,26H,7-8,11H2,(H2,24,27)/t15-,18+/m0/s1
• InChIKey: JNKYUBNDTTYKJJ-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.510347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26459506
• LogD (pH = 7.4): 0.34613904
• Log P: 2.9932222
• 摩尔折射率: 105.2413 cm^3
• 极化性: 42.705044 Å^3
• 极化表面积: 87.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.71
• 极化表面积: 87.62 Å^2
• 可自由旋转的化学键: 2