1,3,3-trimethyl-6-[2-(4-methylpiperazin-1-yl)-6-(thiophen-2-yl)pyridine-3-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 781443
• 分子式: C25H34N4OS
• 平均质量: 438.62866
• 单一同位素质量: 438.24533273
• SMILES: N1(C(=O)c2c(nc(c3sccc3)cc2)N2CCN(CC2)C)C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: CN1CCN(CC1)c1nc(ccc1C(=O)N1CC2(CC1CC(C2)(C)C)C)c1cccs1
• InChI: InChI=1S/C25H34N4OS/c1-24(2)14-18-15-25(3,16-24)17-29(18)23(30)19-7-8-20(21-6-5-13-31-21)26-22(19)28-11-9-27(4)10-12-28/h5-8,13,18H,9-12,14-17H2,1-4H3
• InChIKey: VFRSEYFNQSEXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,3-trimethyl-6-[2-(4-methylpiperazin-1-yl)-6-(thiophen-2-yl)pyridine-3-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: 1,3,3-trimethyl-6-[2-(4-methylpiperazin-1-yl)-6-(thiophen-2-yl)pyridine-3-carbonyl]-6-azabicyclo[3.2.1]octane
• 别名: 1,3,3-trimethyl-6-{[2-(4-methyl-1-piperazinyl)-6-(2-thienyl)-3-pyridinyl]carbonyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6886685
• LogD (pH = 7.4): 4.301953
• Log P: 4.6246195
• 摩尔折射率: 127.7942 cm^3
• 极化性: 49.987404 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.06
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3