N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 397871
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)c(nc2c(c1)CCC2)OC
• Canonical SMILES: CCN(C(=O)c1cc2CCCc2nc1OC)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H22N2O4S/c1-3-18(12-7-8-23(20,21)10-12)16(19)13-9-11-5-4-6-14(11)17-15(13)22-2/h9,12H,3-8,10H2,1-2H3
• InChIKey: DPFKIQHHUNCAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50831485
• LogD (pH = 7.4): 0.5088385
• Log P: 0.50884515
• 摩尔折射率: 87.3066 cm^3
• 极化性: 33.992012 Å^3
• 极化表面积: 76.57 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: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.32
• 极化表面积: 76.57 Å^2
• 可自由旋转的化学键: 4