N-[(3R,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 497938
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CSC)C1)C1CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N2O3S/c1-24-10-18(21)19-15-9-20(8-14(15)13-3-4-13)7-12-2-5-16-17(6-12)23-11-22-16/h2,5-6,13-15H,3-4,7-11H2,1H3,(H,19,21)/t14-,15+/m1/s1
• InChIKey: CWHPKAGHZYANMQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(3R*,4S*)-1-(1,3-benzodioxol-5-ylmethyl)-4-cyclopropyl-3-pyrrolidinyl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.118862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46086273
• LogD (pH = 7.4): 1.2814447
• Log P: 1.8687007
• 摩尔折射率: 94.5718 cm^3
• 极化性: 37.391953 Å^3
• 极化表面积: 50.8 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: 2.01
• LOG S: -3.46
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6