3-(5-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 637721
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H26N4OS/c1-15-20(22-14-21-15)13-23-9-16-4-5-17(11-23)24(10-16)12-19-7-6-18(26-19)3-2-8-25/h6-7,14,16-17,25H,4-5,8-13H2,1H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: RJOWFCKLZFYQJM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-[5-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-2-thienyl]prop-2-yn-1-ol

理论计算性质

Provided by Chembridge

• LOG S: -2.12
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.43

JChem

• 摩尔折射率: 103.6304 cm^3
• 极化性: 40.3636 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.730981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.207475
• LogD (pH = 7.4): 0.30534205
• Log P: 1.7410377