2-methoxy-N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 641613
• 分子式: C14H28N2O2S
• 平均质量: 288.44932
• 单一同位素质量: 288.18714915
• SMILES: [C@H]1([C@H](CN(C1)CCCSC)C(C)C)NC(=O)COC
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCCSC
• InChI: InChI=1S/C14H28N2O2S/c1-11(2)12-8-16(6-5-7-19-4)9-13(12)15-14(17)10-18-3/h11-13H,5-10H2,1-4H3,(H,15,17)/t12-,13+/m1/s1
• InChIKey: HCQXZFQACUDKKE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[3-(methylthio)propyl]-3-pyrrolidinyl}-2-methoxyacetamide

理论计算性质

JChem

• 极化性: 32.273735 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.653236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.104922
• LogD (pH = 7.4): -0.6492933
• Log P: 1.2052603
• 摩尔折射率: 81.805 cm^3

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.58