(2S,4R)-4-amino-N-methyl-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 761658
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(o1)CSc1ncccn1)N
• InChI: InChI=1S/C16H19N5O3S/c1-18-14(22)12-7-10(17)8-21(12)15(23)13-4-3-11(24-13)9-25-16-19-5-2-6-20-16/h2-6,10,12H,7-9,17H2,1H3,(H,18,22)/t10-,12+/m1/s1
• InChIKey: OMGNREMPAIXXGX-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.55371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5820448
• LogD (pH = 7.4): -2.379886
• Log P: -0.6423424
• 摩尔折射率: 94.4484 cm^3
• 极化性: 35.884636 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.2
• LOG S: -2.12
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5