methyl (2S,4S)-4-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-amido}-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 475024
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C17H24N2O3S/c1-19-10-12(9-13(19)17(21)22-2)18-16(20)15-8-11-6-4-3-5-7-14(11)23-15/h8,12-13H,3-7,9-10H2,1-2H3,(H,18,20)/t12-,13-/m0/s1
• InChIKey: JTNHZNLOBYIFCY-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-amido}-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-amido}-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)amino]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.746391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4990149
• LogD (pH = 7.4): 2.78714
• Log P: 2.7923858
• 摩尔折射率: 90.129 cm^3
• 极化性: 34.639984 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.2
• LOG S: -4.39
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4