(2S,4R)-N,N-dimethyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 328660
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1nc(ccn1)C)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)N(C)C)Sc1nccc(n1)C
• InChI: InChI=1S/C22H28N4O2S/c1-5-12-28-20-9-7-6-8-17(20)14-26-15-18(13-19(26)21(27)25(3)4)29-22-23-11-10-16(2)24-22/h5-11,18-19H,1,12-15H2,2-4H3/t18-,19+/m1/s1
• InChIKey: YEWGJDNNSMBFGC-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-dimethyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-dimethyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-1-[2-(allyloxy)benzyl]-N,N-dimethyl-4-[(4-methyl-2-pyrimidinyl)thio]-L-prolinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3967975
• LogD (pH = 7.4): 2.681676
• Log P: 2.7978463
• 摩尔折射率: 118.4638 cm^3
• 极化性: 45.669415 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.14
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8