(1R,9S)-5-amino-3-[4-(3-hydroxyprop-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: 331580
• 分子式: C18H16N4OS
• 平均质量: 336.41084
• 单一同位素质量: 336.10448215
• SMILES: c1(c2scc(c2)C#CCO)c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N
• Canonical SMILES: OCC#Cc1csc(c1)c1c(C#N)c(N)nc2c1[C@H]1CC[C@H](N1)C2
• InChI: InChI=1S/C18H16N4OS/c19-8-12-16(15-6-10(9-24-15)2-1-5-23)17-13-4-3-11(21-13)7-14(17)22-18(12)20/h6,9,11,13,21,23H,3-5,7H2,(H2,20,22)/t11-,13+/m0/s1
• InChIKey: WEJFTMMKIHHRMC-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-[4-(3-hydroxyprop-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-[4-(3-hydroxyprop-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-[4-(3-hydroxyprop-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: 14.090476
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5631466
• LogD (pH = 7.4): -0.9524833
• Log P: 1.6614611
• 摩尔折射率: 91.9717 cm^3
• 极化性: 36.24156 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: 2.17
• LOG S: -2.76
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 3