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

• ChemBase编号: 670093
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c1(c2sc(C#CC(O)(C)C)cc2)c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(s1)C#CC(O)(C)C)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C20H20N4OS/c1-20(2,25)8-7-12-4-6-16(26-12)17-13(10-21)19(22)24-15-9-11-3-5-14(23-11)18(15)17/h4,6,11,14,23,25H,3,5,9H2,1-2H3,(H2,22,24)/t11-,14+/m0/s1
• InChIKey: YZKXSKUCUDMTDY-SMDDNHRTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649354
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.73369944
• LogD (pH = 7.4): -0.12561414
• Log P: 2.4910522
• 摩尔折射率: 100.8128 cm^3
• 极化性: 39.934143 Å^3
• 极化表面积: 94.96 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: 4
• 质子供体: 3
• Log P: 3.07
• LOG S: -3.74
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 3