1-(4-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 471259
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: N1([C@H]2CN(Cc3cc(sc3)C(=O)C)C[C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C19H28N2OS/c1-14(2)6-7-21-11-16-4-5-18(21)12-20(9-16)10-17-8-19(15(3)22)23-13-17/h6,8,13,16,18H,4-5,7,9-12H2,1-3H3/t16-,18+/m0/s1
• InChIKey: LHVACHJFYIIAOE-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22325283
• LogD (pH = 7.4): 1.9895744
• Log P: 3.1636233
• 摩尔折射率: 98.8831 cm^3
• 极化性: 38.024605 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5