3-{methyl[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 522332
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S1(=O)(=O)CC(N(CC(=O)N2CC=C(CC2)c2ccccc2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CC(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C18H24N2O3S/c1-19(17-9-12-24(22,23)14-17)13-18(21)20-10-7-16(8-11-20)15-5-3-2-4-6-15/h2-7,17H,8-14H2,1H3
• InChIKey: NCIKJCKNRYRCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{methyl[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]amino}-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)methyl[2-oxo-2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.03474017
• LogD (pH = 7.4): 0.24388583
• Log P: 0.24889642
• 摩尔折射率: 95.7209 cm^3
• 极化性: 37.710785 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.21
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4