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

• ChemBase编号: 859087
• 分子式: C23H21N5
• 平均质量: 367.44634
• 单一同位素质量: 367.1796957
• SMILES: c12[C@@H]3N([C@H](Cc2nc(c(c1c1ccc(c2ncccc2)cc1)C#N)N)CC3)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)c1ccccn1)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C23H21N5/c1-28-16-9-10-20(28)22-19(12-16)27-23(25)17(13-24)21(22)15-7-5-14(6-8-15)18-4-2-3-11-26-18/h2-8,11,16,20H,9-10,12H2,1H3,(H2,25,27)/t16-,20+/m0/s1
• InChIKey: BURNRLMNCHXMBD-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-12-methyl-3-[4-(pyridin-2-yl)phenyl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-12-methyl-3-[4-(pyridin-2-yl)phenyl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-10-methyl-4-(4-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: 19.508816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58562464
• LogD (pH = 7.4): 2.3819525
• Log P: 3.37627
• 摩尔折射率: 110.536 cm^3
• 极化性: 44.552216 Å^3
• 极化表面积: 78.83 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: 1
• Log P: 3.41
• LOG S: -5.06
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 2