3-{2-oxo-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 789933
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C20H26N2O3S/c23-20(13-16-8-12-26(24,25)15-16)21-10-6-19(7-11-21)22-9-5-17-3-1-2-4-18(17)14-22/h1-4,8,12,16,19H,5-7,9-11,13-15H2
• InChIKey: NELBWYTZLAUSRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 2-{1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 14.801077
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6101993
• LogD (pH = 7.4): 0.041958656
• Log P: 0.41754445
• 摩尔折射率: 103.6554 cm^3
• 极化性: 40.51229 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.18
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3