(2S,4R)-4-amino-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 447776
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1c(cc(c(c1)OC)SC)OC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cc(OC)c(cc1OC)SC)N
• InChI: InChI=1S/C16H25N3O3S/c1-18-16(20)12-6-11(17)9-19(12)8-10-5-14(22-3)15(23-4)7-13(10)21-2/h5,7,11-12H,6,8-9,17H2,1-4H3,(H,18,20)/t11-,12+/m1/s1
• InChIKey: CCKSMTJAGBBNBT-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[2,5-dimethoxy-4-(methylthio)benzyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.143875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5008094
• LogD (pH = 7.4): -1.4514886
• Log P: 0.4854083
• 摩尔折射率: 93.3512 cm^3
• 极化性: 36.678055 Å^3
• 极化表面积: 76.82 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: 0.12
• LOG S: -3.09
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6