[(5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 716333
• 分子式: C20H33N3S
• 平均质量: 347.56112
• 单一同位素质量: 347.23951907
• SMILES: N1([C@H]2CN(Cc3scc(c3)CN(C)C)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C
• InChI: InChI=1S/C20H33N3S/c1-21(2)9-18-8-20(24-15-18)14-22-10-17-6-7-19(13-22)23(12-17)11-16-4-3-5-16/h8,15-17,19H,3-7,9-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: GDAHNOZPUYEENF-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4735994
• LogD (pH = 7.4): 0.5519219
• Log P: 3.4112723
• 摩尔折射率: 104.4478 cm^3
• 极化性: 40.84657 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.28
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6