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

• ChemBase编号: 782186
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c12c(c3cn(c(c3)C#N)C)c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c(c1)C#N)C)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C18H18N6/c1-23-9-10(5-12(23)7-19)16-13(8-20)18(21)22-14-6-11-3-4-15(17(14)16)24(11)2/h5,9,11,15H,3-4,6H2,1-2H3,(H2,21,22)/t11-,15+/m0/s1
• InChIKey: GZCMGIIREALSFG-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(5-cyano-1-methyl-1H-pyrrol-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-cyano-1-methylpyrrol-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-cyano-1-methyl-1H-pyrrol-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: 19.461243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0696976
• LogD (pH = 7.4): 0.70252764
• Log P: 1.6405243
• 摩尔折射率: 93.1833 cm^3
• 极化性: 35.699203 Å^3
• 极化表面积: 94.66 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: 1
• Log P: 2.29
• LOG S: -2.73
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 1