(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 699770
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CSC)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: CSCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NC)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H25N3O4S/c1-19-18(23)14-8-13(20-17(22)11-26-2)10-21(14)9-12-3-4-15-16(7-12)25-6-5-24-15/h3-4,7,13-14H,5-6,8-11H2,1-2H3,(H,19,23)(H,20,22)/t13-,14+/m1/s1
• InChIKey: UUNZHFSIQMZHQT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-{[(methylthio)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.778678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45254812
• LogD (pH = 7.4): 0.10344842
• Log P: 0.11808745
• 摩尔折射率: 100.5473 cm^3
• 极化性: 39.36013 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.98
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6