4-(3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 847248
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2C3CC(C2)CC3)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N1CC2CC1CC2)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C25H27N3O3S/c29-23(27-13-16-8-9-18(27)12-16)17-4-2-10-26(14-17)21-7-1-6-20-22(21)25(31)28(24(20)30)15-19-5-3-11-32-19/h1,3,5-7,11,16-18H,2,4,8-10,12-15H2
• InChIKey: PMQPLTUPBKNCMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-2-(thiophen-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[3-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-piperidinyl]-2-(2-thienylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.333459
• LogD (pH = 7.4): 3.3334978
• Log P: 3.3334982
• 摩尔折射率: 124.5383 cm^3
• 极化性: 46.50879 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.09
• LOG S: -5.17
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4