dimethyl[(5-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-3-yl)methyl]amine

• ChemBase编号: 460054
• 分子式: C20H31N5S
• 平均质量: 373.55864
• 单一同位素质量: 373.23001702
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C20H31N5S/c1-15-20(22-14-21-15)12-24-8-16-4-5-18(10-24)25(9-16)11-19-6-17(13-26-19)7-23(2)3/h6,13-14,16,18H,4-5,7-12H2,1-3H3,(H,21,22)/t16-,18+/m0/s1
• InChIKey: PERKLQGWYLDUAA-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8162055
• LogD (pH = 7.4): -0.62949574
• Log P: 1.8435009
• 摩尔折射率: 109.9412 cm^3
• 极化性: 42.367928 Å^3
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.85
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 6