methyl (2S,4S)-4-[2-(adamantan-1-ylsulfanyl)acetamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 635148
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CSC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H30N2O3S/c1-21-10-15(6-16(21)18(23)24-2)20-17(22)11-25-19-7-12-3-13(8-19)5-14(4-12)9-19/h12-16H,3-11H2,1-2H3,(H,20,22)/t12?,13?,14?,15-,16-,19?/m0/s1
• InChIKey: MAYLMMASLPHJCP-RLLCIZMQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-(adamantan-1-ylsulfanyl)acetamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[2-(adamantan-1-ylsulfanyl)acetamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(1-adamantylthio)acetyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.486196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0290909
• LogD (pH = 7.4): 1.3826934
• Log P: 1.389715
• 摩尔折射率: 98.7919 cm^3
• 极化性: 39.388836 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6