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

• ChemBase编号: 719138
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c12[C@@H]3N([C@H](Cc2nc(c(c1c1ccc(N(C)C)cc1)C#N)N)CC3)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)N(C)C)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C20H23N5/c1-24(2)13-6-4-12(5-7-13)18-15(11-21)20(22)23-16-10-14-8-9-17(19(16)18)25(14)3/h4-7,14,17H,8-10H2,1-3H3,(H2,22,23)/t14-,17+/m0/s1
• InChIKey: UVEXKDRABTUKJL-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.53179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19676237
• LogD (pH = 7.4): 1.586531
• Log P: 2.6689107
• 摩尔折射率: 102.3573 cm^3
• 极化性: 39.243385 Å^3
• 极化表面积: 69.18 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.64
• 极化表面积: 69.18 Å^2
• 可自由旋转的化学键: 2