(2S,4R)-4-amino-N-(propan-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 471781
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(o1)CN1CCCC1)N)C
• InChI: InChI=1S/C18H28N4O3/c1-12(2)20-17(23)15-9-13(19)10-22(15)18(24)16-6-5-14(25-16)11-21-7-3-4-8-21/h5-6,12-13,15H,3-4,7-11,19H2,1-2H3,(H,20,23)/t13-,15+/m1/s1
• InChIKey: GOYOVFQNGJGXGF-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-(propan-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-isopropyl-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.667573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.677799
• LogD (pH = 7.4): -2.7260656
• Log P: -0.37004566
• 摩尔折射率: 95.5145 cm^3
• 极化性: 36.799694 Å^3
• 极化表面积: 91.81 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: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.27
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5