(2S,4R)-1-(1,4-dithiepan-6-yl)-N-methyl-4-[(pyrimidin-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 523646
• 分子式: C15H23N5OS2
• 平均质量: 353.50602
• 单一同位素质量: 353.13440238
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)Nc1ncccn1)C1CSCCSC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1CSCCSC1)Nc1ncccn1
• InChI: InChI=1S/C15H23N5OS2/c1-16-14(21)13-7-11(19-15-17-3-2-4-18-15)8-20(13)12-9-22-5-6-23-10-12/h2-4,11-13H,5-10H2,1H3,(H,16,21)(H,17,18,19)/t11-,13+/m1/s1
• InChIKey: ZDGZNIWOQSVYTJ-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1,4-dithiepan-6-yl)-N-methyl-4-[(pyrimidin-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1,4-dithiepan-6-yl)-N-methyl-4-(pyrimidin-2-ylamino)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(1,4-dithiepan-6-yl)-N-methyl-4-(pyrimidin-2-ylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.536614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5678757
• LogD (pH = 7.4): -0.02436258
• Log P: 0.22842859
• 摩尔折射率: 98.356 cm^3
• 极化性: 37.35192 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.09
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4