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

• ChemBase编号: 759430
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: s1c(ccc1C#CCO)CN1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H20N2OS/c18-9-1-2-14-5-6-15(19-14)11-17-8-7-12-3-4-13(10-17)16-12/h5-6,12-13,16,18H,3-4,7-11H2/t12-,13+/m1/s1
• InChIKey: BDTZOFUUNXDPGH-OLZOCXBDSA-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-2-yl}prop-2-yn-1-ol
• IUPAC传统名: 3-{5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]thiophen-2-yl}prop-2-yn-1-ol
• 别名: 3-{5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylmethyl]-2-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• 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
• Acid pKa: 14.010002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1777363
• LogD (pH = 7.4): -1.3862011
• Log P: 1.7158206
• 摩尔折射率: 76.2247 cm^3
• 极化性: 30.347769 Å^3

Provided by Chembridge

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