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

• ChemBase编号: 345663
• 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)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1scc(c1)CN(C)C)C
• InChI: InChI=1S/C20H33N3S/c1-16(2)7-8-23-12-17-5-6-19(23)13-22(11-17)14-20-9-18(15-24-20)10-21(3)4/h7,9,15,17,19H,5-6,8,10-14H2,1-4H3/t17-,19+/m0/s1
• InChIKey: ANTLEGXXQKJRFO-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0065298
• LogD (pH = 7.4): 0.7035565
• Log P: 3.5473726
• 摩尔折射率: 107.023 cm^3
• 极化性: 41.345123 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: 3.35
• LOG S: -3.59
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6