3-{5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]thiophen-3-yl}prop-2-yn-1-ol

• ChemBase编号: 824294
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: N1(Cc2scc(C#CCO)c2)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: OCC#Cc1csc(c1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H20N2OS/c18-7-1-2-12-8-15(19-11-12)10-17-6-5-13-3-4-14(9-17)16-13/h8,11,13-14,16,18H,3-7,9-10H2/t13-,14+/m1/s1
• InChIKey: YEBHRLSAKQWWDK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]thiophen-3-yl}prop-2-yn-1-ol
• IUPAC传统名: 3-{5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]thiophen-3-yl}prop-2-yn-1-ol
• 别名: 3-{5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylmethyl]-3-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091843
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4002445
• LogD (pH = 7.4): -1.5242269
• Log P: 1.5833812
• 摩尔折射率: 76.4406 cm^3
• 极化性: 30.337576 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.64
• LOG S: -0.76
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4